2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide

C23H22ClF3N4O — CID 69193936

IUPAC2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H](c1cccc(-c2cn[nH]c2)c1)C1CCCCN1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H22ClF3N4O/c24-20-17(7-4-8-18(20)23(25,26)27)22(32)31-21(19-9-1-2-10-28-19)15-6-3-5-14(11-15)16-12-29-30-13-16/h3-8,11-13,19,21,28H,1-2,9-10H2,(H,29,30)(H,31,32)/t19?,21-/m0/s1
InChIKeyPCWBBTMGPCZBSC-QWAKEFERSA-N
MW462.90 g/mol
LogP5.36
Rot. Bonds5

About 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 69193936) has the molecular formula C23H22ClF3N4O and a molecular weight of 462.90 g/mol. Its IUPAC name is 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID69193936
Molecular FormulaC23H22ClF3N4O
Molecular Weight462.90 g/mol
Exact Mass462.14
IUPAC Name2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@@H](c1cccc(-c2cn[nH]c2)c1)C1CCCCN1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H22ClF3N4O/c24-20-17(7-4-8-18(20)23(25,26)27)22(32)31-21(19-9-1-2-10-28-19)15-6-3-5-14(11-15)16-12-29-30-13-16/h3-8,11-13,19,21,28H,1-2,9-10H2,(H,29,30)(H,31,32)/t19?,21-/m0/s1
InChIKeyPCWBBTMGPCZBSC-QWAKEFERSA-N
XLogP5.36
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.90
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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[2-chloro-3-(trifluoromethyl)phenyl]-[5-methyl-3-(1H-pyrazol-5-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]methanone
CID 90409399
US10112937, Example 437
CID 90456100
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide (CID 69193936) is 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide is O=C(N[C@@H](c1cccc(-c2cn[nH]c2)c1)C1CCCCN1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PCWBBTMGPCZBSC-QWAKEFERSA-N. The full InChI is InChI=1S/C23H22ClF3N4O/c24-20-17(7-4-8-18(20)23(25,26)27)22(32)31-21(19-9-1-2-10-28-19)15-6-3-5-14(11-15)16-12-29-30-13-16/h3-8,11-13,19,21,28H,1-2,9-10H2,(H,29,30)(H,31,32)/t19?,21-/m0/s1.
What are the key properties of 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 462.90 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(S)-piperidin-2-yl-[3-(1H-pyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69193936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).