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Chemical ID: 3864509

c1ccc(cc1)CN(C(c2ccc(cc2)F)C(=O)NC3CCCCC3)C(=O)c4ccc([nH]4)c5ccccc5

Chemical ID:

3864509

Name [?]:

N-benzyl-N-[cyclohexylcarbamoyl-(4-fluorophenyl)-methyl]-5-phenyl-1H-pyrrole-2-carboxamide

SMILES [?]:

c1ccc(cc1)CN(C(c2ccc(cc2)F)C(=O)NC3CCCCC3)C(=O)c4ccc([nH]4)c5ccccc5

InChi [?]:

InChI=1/C32H32FN3O2/c33-26-18-16-25(17-19-26)30(31(37)34-27-14-8-3-9-15-27)36(22-23-10-4-1-5-11-23)32(38)29-21-20-28(35-29)24-12-6-2-7-13-24/h1-2,4-7,10-13,16-21,27,30,35H,3,8-9,14-15,22H2,(H,34,37)

InChi Info:

AuxInfo=1/1/N:1,36,23,2,6,35,37,22,24,3,5,34,38,21,25,11,15,12,14,30,29,7,4,33,10,13,20,31,28,9,17,26,16,19,32,8,18,27/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:38cCCCCCCCNCCCCCCCFCONCCCCCCCOCCCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s9;d17;s17;s19;s20;s21;s22;s23;s20s24;s8;d26;s26;d28;s29;d30;s28s31;s31;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₂FN₃O₂
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	12.635
Area:	688.704
Solvation:	-4.58264
Coulombic:	-59.0958

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	509.614
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.78
LogP (Chemaxon):	5.81

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