N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide

C29H28ClFN2O — CID 69352215

IUPACN-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide
SMILESN#Cc1cccc(CC(Cc2ccc(Cl)cc2)CN(C(=O)C2CCCC2)c2cccc(F)c2)c1
InChIInChI=1S/C29H28ClFN2O/c30-26-13-11-21(12-14-26)15-24(17-22-5-3-6-23(16-22)19-32)20-33(28-10-4-9-27(31)18-28)29(34)25-7-1-2-8-25/h3-6,9-14,16,18,24-25H,1-2,7-8,15,17,20H2
InChIKeyNKGDWBWQCALNMC-UHFFFAOYSA-N
MW475.01 g/mol
LogP6.98
Rot. Bonds8

About N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide

N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide (PubChem CID 69352215) has the molecular formula C29H28ClFN2O and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide
PubChem CID69352215
Molecular FormulaC29H28ClFN2O
Molecular Weight475.01 g/mol
Exact Mass474.19
IUPAC NameN-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide
SMILESN#Cc1cccc(CC(Cc2ccc(Cl)cc2)CN(C(=O)C2CCCC2)c2cccc(F)c2)c1
InChIInChI=1S/C29H28ClFN2O/c30-26-13-11-21(12-14-26)15-24(17-22-5-3-6-23(16-22)19-32)20-33(28-10-4-9-27(31)18-28)29(34)25-7-1-2-8-25/h3-6,9-14,16,18,24-25H,1-2,7-8,15,17,20H2
InChIKeyNKGDWBWQCALNMC-UHFFFAOYSA-N
XLogP6.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(4-methoxyphenyl)cyclopentanecarboxamide
CID 69351119
1-(2-chloro-4-fluorophenyl)-N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]cyclopentane-1-carboxamide
CID 69351204
N-(5-bromo-3-pyridinyl)-N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]cyclopentanecarboxamide
CID 69351469
N-(3-cyanophenyl)-N-methylcycloheptanecarboxamide
CID 62780707
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
(3R)-N-ethyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 81140928
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
N-ethyl-N-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 55149318
methyl 4-[cyclopropylmethyl-(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 166372802
N-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]cyclopentanecarboxamide
CID 46052623
1-cyclohexyl-2-(3-fluoro-N-methylanilino)ethanone
CID 104750304
1-cyclopentyl-2-(N-ethyl-3-fluoroanilino)ethanone
CID 104750265

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide (CID 69352215) is N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide is N#Cc1cccc(CC(Cc2ccc(Cl)cc2)CN(C(=O)C2CCCC2)c2cccc(F)c2)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide?
The InChIKey is NKGDWBWQCALNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O/c30-26-13-11-21(12-14-26)15-24(17-22-5-3-6-23(16-22)19-32)20-33(28-10-4-9-27(31)18-28)29(34)25-7-1-2-8-25/h3-6,9-14,16,18,24-25H,1-2,7-8,15,17,20H2.
What are the key properties of N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide?
N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide has a molecular weight of 475.01 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)propyl]-N-(3-fluorophenyl)cyclopentanecarboxamide is sourced from PubChem (CID 69352215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).