1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide

C25H29ClFN3O2 — CID 72703640

IUPAC1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H29ClFN3O2/c26-23-10-9-22(29-24(31)17-5-7-20(27)8-6-17)15-19(23)16-30-13-11-18(12-14-30)25(32)28-21-3-1-2-4-21/h5-10,15,18,21H,1-4,11-14,16H2,(H,28,32)(H,29,31)
InChIKeyYVFGRNKFYNQZBN-UHFFFAOYSA-N
MW457.98 g/mol
LogP5.00
Rot. Bonds6

About 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide

1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide (PubChem CID 72703640) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide
PubChem CID72703640
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC Name1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H29ClFN3O2/c26-23-10-9-22(29-24(31)17-5-7-20(27)8-6-17)15-19(23)16-30-13-11-18(12-14-30)25(32)28-21-3-1-2-4-21/h5-10,15,18,21H,1-4,11-14,16H2,(H,28,32)(H,29,31)
InChIKeyYVFGRNKFYNQZBN-UHFFFAOYSA-N
XLogP5.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.98
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Chloro-5-nitrophenyl)[4-(4-fluorophenyl)-1-piperazinyl]methanone
CID 1104888
8-Isoquinolinecarboxamide,N-[4-chloro-3-(trifluoromethyl)phenyl]-1,2,3,4,4a,7,8,8a-octahydro-1-oxo-2-(phenylmethyl)-,(4aR,8S,,8aR)-
CID 45256309
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-(2-(4-(4-chlorophenyl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 42266988
Methanone, (4-chlorophenyl)[4-(4-fluorophenyl)-1-piperazinyl]-
CID 720118
(2S)-N-{2-[(4-chlorophenyl)amino]ethyl}-4-methyl-2-[(3-methylphenyl)formamido]pentanamide
CID 23648347
1-(3-Chlorophenyl)-4-(4-fluorobenzoyl)piperazine
CID 681767
3-chloro-N-[[2-(diethylaminomethyl)phenyl]methyl]-5-[(4-fluorobenzoyl)amino]benzamide
CID 168284215
N-(2-chlorophenyl)-3-[(cyclopentylcarbonyl)amino]benzamide
CID 838110
3-benzamido-N-cyclopentylbenzamide
CID 889534
N~1~-(4-chlorophenyl)-N~2~-{2-[4-(4-methylbenzoyl)-1-piperazinyl]ethyl}ethanediamide
CID 4020692
4-chloro-N-[4-(2-fluoroanilino)-4-oxobutyl]benzamide
CID 9504599

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide?
The IUPAC name of 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide (CID 72703640) is 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide is O=C(Nc1ccc(Cl)c(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(F)cc1.
What is the InChIKey of 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide?
The InChIKey is YVFGRNKFYNQZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2/c26-23-10-9-22(29-24(31)17-5-7-20(27)8-6-17)15-19(23)16-30-13-11-18(12-14-30)25(32)28-21-3-1-2-4-21/h5-10,15,18,21H,1-4,11-14,16H2,(H,28,32)(H,29,31).
What are the key properties of 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide?
1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide has a molecular weight of 457.98 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-N-cyclopentylpiperidine-4-carboxamide is sourced from PubChem (CID 72703640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).