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

C28H26ClFN4O2 — CID 23850744

IUPACN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N(Cc2cc(NC(=O)c3ccc(F)cc3)ccc2Cl)C2CCC(N)CC2)cc1
InChIInChI=1S/C28H26ClFN4O2/c29-26-14-11-24(33-27(35)19-5-7-22(30)8-6-19)15-21(26)17-34(25-12-9-23(32)10-13-25)28(36)20-3-1-18(16-31)2-4-20/h1-8,11,14-15,23,25H,9-10,12-13,17,32H2,(H,33,35)
InChIKeyBOCFGHQJOCMHBM-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.52
Rot. Bonds6

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

N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide (PubChem CID 23850744) has the molecular formula C28H26ClFN4O2 and a molecular weight of 504.99 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
PubChem CID23850744
Molecular FormulaC28H26ClFN4O2
Molecular Weight504.99 g/mol
Exact Mass504.17
IUPAC NameN-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N(Cc2cc(NC(=O)c3ccc(F)cc3)ccc2Cl)C2CCC(N)CC2)cc1
InChIInChI=1S/C28H26ClFN4O2/c29-26-14-11-24(33-27(35)19-5-7-22(30)8-6-19)15-21(26)17-34(25-12-9-23(32)10-13-25)28(36)20-3-1-18(16-31)2-4-20/h1-8,11,14-15,23,25H,9-10,12-13,17,32H2,(H,33,35)
InChIKeyBOCFGHQJOCMHBM-UHFFFAOYSA-N
XLogP5.52
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide with MolForge

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Related Compounds

N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-3-fluorobenzamide
CID 23849496
N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
CID 23825031
N-(2-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-4-cyanobenzamide
CID 23879579
N-[3-[[3-aminopropyl-(4-cyanobenzoyl)amino]methyl]-4-chlorophenyl]-3,5-difluorobenzamide
CID 23828376
N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23935406
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
CID 23904609
N-[3-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23768602
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23963919
N-(2-aminocyclohexyl)-N-[[4-[(4-cyanobenzoyl)amino]phenyl]methyl]-3,5-difluorobenzamide
CID 23912042
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-N-cyclopropylbenzamide
CID 17491721
4-N-[(4-cyanophenyl)methyl]-1-N-(4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 178070523
benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
CID 23906844

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide?
The IUPAC name of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide (CID 23850744) is N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N(Cc2cc(NC(=O)c3ccc(F)cc3)ccc2Cl)C2CCC(N)CC2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide?
The InChIKey is BOCFGHQJOCMHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O2/c29-26-14-11-24(33-27(35)19-5-7-22(30)8-6-19)15-21(26)17-34(25-12-9-23(32)10-13-25)28(36)20-3-1-18(16-31)2-4-20/h1-8,11,14-15,23,25H,9-10,12-13,17,32H2,(H,33,35).
What are the key properties of N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide?
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide has a molecular weight of 504.99 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 23850744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).