N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide

C27H26ClF2N3O2 — CID 23849496

IUPACN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
SMILESNC1CCC(N(Cc2cc(NC(=O)c3ccc(F)cc3)ccc2Cl)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C27H26ClF2N3O2/c28-25-13-10-23(32-26(34)17-4-6-20(29)7-5-17)15-19(25)16-33(24-11-8-22(31)9-12-24)27(35)18-2-1-3-21(30)14-18/h1-7,10,13-15,22,24H,8-9,11-12,16,31H2,(H,32,34)
InChIKeyKGGYKFLWKSZSEP-UHFFFAOYSA-N
MW497.97 g/mol
LogP5.78
Rot. Bonds6

About N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide

N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide (PubChem CID 23849496) has the molecular formula C27H26ClF2N3O2 and a molecular weight of 497.97 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
PubChem CID23849496
Molecular FormulaC27H26ClF2N3O2
Molecular Weight497.97 g/mol
Exact Mass497.17
IUPAC NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
SMILESNC1CCC(N(Cc2cc(NC(=O)c3ccc(F)cc3)ccc2Cl)C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C27H26ClF2N3O2/c28-25-13-10-23(32-26(34)17-4-6-20(29)7-5-17)15-19(25)16-33(24-11-8-22(31)9-12-24)27(35)18-2-1-3-21(30)14-18/h1-7,10,13-15,22,24H,8-9,11-12,16,31H2,(H,32,34)
InChIKeyKGGYKFLWKSZSEP-UHFFFAOYSA-N
XLogP5.78
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
CID 23825031
N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23935406
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23904609
N-[(2-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 23824862
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23963919
N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23913264
N-(3-amino-2,2-dimethylpropyl)-N-[[5-[(4-tert-butylbenzoyl)amino]-2-chlorophenyl]methyl]-3-fluorobenzamide
CID 23883500
N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
CID 23995638
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
N-(2-aminocyclohexyl)-N-[(4-benzamidophenyl)methyl]-3-fluorobenzamide
CID 23904820
N-(2-aminocyclohexyl)-N-[[3-[(3-chlorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23855461

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide?
The IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide (CID 23849496) is N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide is NC1CCC(N(Cc2cc(NC(=O)c3ccc(F)cc3)ccc2Cl)C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide?
The InChIKey is KGGYKFLWKSZSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O2/c28-25-13-10-23(32-26(34)17-4-6-20(29)7-5-17)15-19(25)16-33(24-11-8-22(31)9-12-24)27(35)18-2-1-3-21(30)14-18/h1-7,10,13-15,22,24H,8-9,11-12,16,31H2,(H,32,34).
What are the key properties of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide?
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide has a molecular weight of 497.97 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 23849496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).