(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

C17H21Cl2FN4O — CID 120632019

IUPAC(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccnn2Cc2ccc(Cl)c(F)c2)CCN1.Cl
InChIInChI=1S/C17H20ClFN4O.ClH/c1-11-8-13(4-6-20-11)17(24)22-16-5-7-21-23(16)10-12-2-3-14(18)15(19)9-12;/h2-3,5,7,9,11,13,20H,4,6,8,10H2,1H3,(H,22,24);1H/t11-,13-;/m0./s1
InChIKeyKZLADUVLQHPLDG-JZKFLRDJSA-N
MW387.29 g/mol
LogP3.47
Rot. Bonds4

About (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride

(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (PubChem CID 120632019) has the molecular formula C17H21Cl2FN4O and a molecular weight of 387.29 g/mol. Its IUPAC name is (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
PubChem CID120632019
Molecular FormulaC17H21Cl2FN4O
Molecular Weight387.29 g/mol
Exact Mass386.11
IUPAC Name(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccnn2Cc2ccc(Cl)c(F)c2)CCN1.Cl
InChIInChI=1S/C17H20ClFN4O.ClH/c1-11-8-13(4-6-20-11)17(24)22-16-5-7-21-23(16)10-12-2-3-14(18)15(19)9-12;/h2-3,5,7,9,11,13,20H,4,6,8,10H2,1H3,(H,22,24);1H/t11-,13-;/m0./s1
InChIKeyKZLADUVLQHPLDG-JZKFLRDJSA-N
XLogP3.47
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]piperidine-3-carboxamide
CID 119321823
trans-(1R,2R)-2-[[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 138003056
(2S,4S)-N-(4-chloro-3-fluorophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120620459
(2S,5R)-5-(aminomethyl)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]oxolane-2-carboxamide;hydrochloride
CID 120792795
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119780523
N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119938989
(2S,4S)-N-[(4-chloro-3-fluorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide;hydrochloride
CID 120640700
N-(3,4-dichlorophenyl)-2-methylpiperidine-4-carboxamide
CID 106738581
(2S,4S)-N-[2-(4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616696
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide;hydrochloride
CID 119274816
(2S,4S)-N-[1-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120637273
cis-(1R,2S)-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-2-methylcyclopropane-1-carboxamide
CID 40972650

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride (CID 120632019) is (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is C[C@H]1C[C@@H](C(=O)Nc2ccnn2Cc2ccc(Cl)c(F)c2)CCN1.Cl.
What is the InChIKey of (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is KZLADUVLQHPLDG-JZKFLRDJSA-N. The full InChI is InChI=1S/C17H20ClFN4O.ClH/c1-11-8-13(4-6-20-11)17(24)22-16-5-7-21-23(16)10-12-2-3-14(18)15(19)9-12;/h2-3,5,7,9,11,13,20H,4,6,8,10H2,1H3,(H,22,24);1H/t11-,13-;/m0./s1.
What are the key properties of (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride?
(2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 387.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[2-[(4-chloro-3-fluorophenyl)methyl]pyrazol-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120632019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).