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Chemical ID: 6005894

CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)F)C(=O)c4cccc(c4)Cl

Chemical ID:

6005894

Name [?]:

N-butyl-3-chloro-N-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]benzamide

SMILES [?]:

CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)F)C(=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C30H31ClFN3O2/c1-2-3-16-35(30(37)23-7-6-8-25(31)18-23)21-29(36)34(20-22-11-13-26(32)14-12-22)17-15-24-19-33-28-10-5-4-9-27(24)28/h4-14,18-19,33H,2-3,15-17,20-21H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,18,19,33,32,34,17,20,23,27,24,26,11,4,10,36,13,21,6,22,31,12,35,25,16,15,7,29,37,28,14,9,5,8,30/E:(11,12)(13,14)/rA:37nCCCCNCCONCCCCNCCCCCCCCCCCCCFCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s9;s21;s22;d23;s24;d25;d22s26;s25;s5;d29;s29;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁ClFN₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0776
Area:	767.912
Solvation:	-5.12018
Coulombic:	-51.4643

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	520.037
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.66
LogP (Chemaxon):	6.43

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value