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Chemical ID: 5921113

CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)c3ccccc3C

Chemical ID:

5921113

Name [?]:

N-butyl-N-[[(4-fluorophenyl)methyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-2-methyl-benzamide

SMILES [?]:

CCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2ccc(s2)C)C(=O)c3ccccc3C

InChi [?]:

InChI=1/C27H31FN2O2S/c1-4-5-16-29(27(32)25-9-7-6-8-20(25)2)19-26(31)30(18-24-15-10-21(3)33-24)17-22-11-13-23(28)14-12-22/h6-15H,4-5,16-19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,33,24,2,3,30,29,31,28,21,12,16,13,15,20,4,10,18,6,32,22,11,14,19,27,7,25,17,5,9,8,26,23/E:(11,12)(13,14)/rA:33nCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s22;s5;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₁FN₂O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5798
Area:	707.488
Solvation:	-4.10742
Coulombic:	-41.6173

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.612
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.16
LogP (Chemaxon):	5.14

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