2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride

C22H22ClF3N4O — CID 164610679

IUPAC2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C22H21F3N4O.ClH/c1-29-20(7-9-27-29)14-10-17(24)21(18(25)11-14)22(30)28-19-12-26-8-6-16(19)13-2-4-15(23)5-3-13;/h2-5,7,9-11,16,19,26H,6,8,12H2,1H3,(H,28,30);1H/t16-,19+;/m0./s1
InChIKeyXZTPTGZNCSMLOS-ZKKBRJJYSA-N
MW450.89 g/mol
LogP3.80
Rot. Bonds4

About 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride

2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (PubChem CID 164610679) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
PubChem CID164610679
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)cc2)c(F)c1
InChIInChI=1S/C22H21F3N4O.ClH/c1-29-20(7-9-27-29)14-10-17(24)21(18(25)11-14)22(30)28-19-12-26-8-6-16(19)13-2-4-15(23)5-3-13;/h2-5,7,9-11,16,19,26H,6,8,12H2,1H3,(H,28,30);1H/t16-,19+;/m0./s1
InChIKeyXZTPTGZNCSMLOS-ZKKBRJJYSA-N
XLogP3.80
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-5-phenylphenyl)-4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
CID 25158261
N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 7695693
Ab-chfupyca
CID 122213879
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 139030332
CID 155557232
CID 155557232
4-phenyl-N-[4-[propyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)amino]butyl]benzamide
CID 52937776
N-[4-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-propylamino]butyl]-4-phenylbenzamide
CID 52937777
4-phenyl-N-[4-[propyl-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]butyl]benzamide
CID 52937876
N-(1-benzylpiperidin-4-yl)-2-methylpyrazole-3-carboxamide
CID 6468083
N-(2,3-dimethylphenyl)-1-(4-fluorophenyl)-5-piperidin-4-yl-1H-pyrazole-4-carboxamide
CID 16193474

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The IUPAC name of 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (CID 164610679) is 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)cc2)c(F)c1.
What is the InChIKey of 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The InChIKey is XZTPTGZNCSMLOS-ZKKBRJJYSA-N. The full InChI is InChI=1S/C22H21F3N4O.ClH/c1-29-20(7-9-27-29)14-10-17(24)21(18(25)11-14)22(30)28-19-12-26-8-6-16(19)13-2-4-15(23)5-3-13;/h2-5,7,9-11,16,19,26H,6,8,12H2,1H3,(H,28,30);1H/t16-,19+;/m0./s1.
What are the key properties of 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride has a molecular weight of 450.89 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[(3S,4S)-4-(4-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 164610679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).