N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide

C24H26ClFN4O — CID 95805312

IUPACN-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C24H26ClFN4O/c1-29(14-17-7-3-2-4-8-17)24(31)19-13-27-28-23(19)18-9-6-12-30(15-18)16-20-21(25)10-5-11-22(20)26/h2-5,7-8,10-11,13,18H,6,9,12,14-16H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyKLLICURPMFZDPI-SFHVURJKSA-N
MW440.95 g/mol
LogP4.85
Rot. Bonds6

About N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide

N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 95805312) has the molecular formula C24H26ClFN4O and a molecular weight of 440.95 g/mol. Its IUPAC name is N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
PubChem CID95805312
Molecular FormulaC24H26ClFN4O
Molecular Weight440.95 g/mol
Exact Mass440.18
IUPAC NameN-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCN(Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C24H26ClFN4O/c1-29(14-17-7-3-2-4-8-17)24(31)19-13-27-28-23(19)18-9-6-12-30(15-18)16-20-21(25)10-5-11-22(20)26/h2-5,7-8,10-11,13,18H,6,9,12,14-16H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyKLLICURPMFZDPI-SFHVURJKSA-N
XLogP4.85
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
N-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110083044
N-benzyl-N-methyl-5-[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 95805304
N-benzyl-N-methyl-5-[(3R)-1-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 124965902
N-benzyl-N-methyl-5-[(3R)-1-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 124955098
N-benzyl-5-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110088134
N-benzyl-5-[(3R)-1-[2-(methanesulfonamido)acetyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 124961073
5-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110259464
N-benzyl-N-methyl-5-[(3S)-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 125007348
N-benzyl-N-methyl-5-[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]-1H-pyrazole-4-carboxamide
CID 124998845
1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
CID 45219683
(3S)-1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 26401706

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide (CID 95805312) is N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide is CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCN(Cc2c(F)cccc2Cl)C1.
What is the InChIKey of N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is KLLICURPMFZDPI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClFN4O/c1-29(14-17-7-3-2-4-8-17)24(31)19-13-27-28-23(19)18-9-6-12-30(15-18)16-20-21(25)10-5-11-22(20)26/h2-5,7-8,10-11,13,18H,6,9,12,14-16H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide?
N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 440.95 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(3S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 95805312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).