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Chemical ID: 5974812

Cc1c(cc(n1c2cccc(c2)F)c3ccc(cc3)Cl)C(=O)N4CCN(CC4)C(=O)c5cccc(c5)F

Chemical ID:

5974812

Name [?]:

[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methyl-pyrrol-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]-methanone

SMILES [?]:

Cc1c(cc(n1c2cccc(c2)F)c3ccc(cc3)Cl)C(=O)N4CCN(CC4)C(=O)c5cccc(c5)F

InChi [?]:

InChI=1/C29H24ClF2N3O2/c1-19-26(29(37)34-14-12-33(13-15-34)28(36)21-4-2-5-23(31)16-21)18-27(20-8-10-22(30)11-9-20)35(19)25-7-3-6-24(32)17-25/h2-11,16-18H,12-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,33,9,32,34,10,8,15,19,16,18,25,27,24,28,36,12,4,2,14,31,17,35,11,7,3,5,29,21,20,37,13,26,23,6,30,22/E:(8,9)(10,11)(12,13)(14,15)/rA:37nCCCCCNCCCCCCFCCCCCCClCONCCNCCCOCCCCCCF/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s5;s14;d15;s16;d17;d14s18;s17;s3;d21;s21;s23;s24;s25;s26;s23s27;s26;d29;s29;s31;d32;s33;d34;d31s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₄ClF₂N₃O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8874
Area:	727.294
Solvation:	-5.29494
Coulombic:	-49.0783

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	519.969
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	6.44
LogP (Chemaxon):	4.95

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value