(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C24H24ClFN4O2 — CID 39724956

IUPAC(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClFN4O2/c1-29-14-12-27-22(29)21(16-4-8-19(25)9-5-16)28-23(31)18-3-2-13-30(15-18)24(32)17-6-10-20(26)11-7-17/h4-12,14,18,21H,2-3,13,15H2,1H3,(H,28,31)/t18-,21+/m1/s1
InChIKeyQFQWBNNBFYPQRJ-NQIIRXRSSA-N
MW454.93 g/mol
LogP3.97
Rot. Bonds5

About (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 39724956) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID39724956
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C24H24ClFN4O2/c1-29-14-12-27-22(29)21(16-4-8-19(25)9-5-16)28-23(31)18-3-2-13-30(15-18)24(32)17-6-10-20(26)11-7-17/h4-12,14,18,21H,2-3,13,15H2,1H3,(H,28,31)/t18-,21+/m1/s1
InChIKeyQFQWBNNBFYPQRJ-NQIIRXRSSA-N
XLogP3.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924134
(3R)-1-(4-fluorobenzoyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]piperidine-3-carboxamide
CID 51927315
1-(4-chlorobenzoyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 55457855
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 25406313
(3R)-3-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 27035334
(3R)-3-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 31359319
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 25390628
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
(3R)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 98682472
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55718620
(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 39490029

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 39724956) is (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is Cn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is QFQWBNNBFYPQRJ-NQIIRXRSSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-29-14-12-27-22(29)21(16-4-8-19(25)9-5-16)28-23(31)18-3-2-13-30(15-18)24(32)17-6-10-20(26)11-7-17/h4-12,14,18,21H,2-3,13,15H2,1H3,(H,28,31)/t18-,21+/m1/s1.
What are the key properties of (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
(3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 454.93 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 39724956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).