N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride

C21H20ClF3N4O — CID 164617481

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccn[nH]2)cc1F
InChIInChI=1S/C21H19F3N4O.ClH/c22-16-4-2-12(9-18(16)24)14-5-7-25-11-20(14)27-21(29)15-3-1-13(10-17(15)23)19-6-8-26-28-19;/h1-4,6,8-10,14,20,25H,5,7,11H2,(H,26,28)(H,27,29);1H/t14-,20+;/m0./s1
InChIKeyZSERDFOHJYEUPE-OWKALNPCSA-N
MW436.87 g/mol
LogP3.79
Rot. Bonds4

About N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride (PubChem CID 164617481) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride
PubChem CID164617481
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccn[nH]2)cc1F
InChIInChI=1S/C21H19F3N4O.ClH/c22-16-4-2-12(9-18(16)24)14-5-7-25-11-20(14)27-21(29)15-3-1-13(10-17(15)23)19-6-8-26-28-19;/h1-4,6,8-10,14,20,25H,5,7,11H2,(H,26,28)(H,27,29);1H/t14-,20+;/m0./s1
InChIKeyZSERDFOHJYEUPE-OWKALNPCSA-N
XLogP3.79
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride (CID 164617481) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride is Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1ccc(-c2ccn[nH]2)cc1F.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride?
The InChIKey is ZSERDFOHJYEUPE-OWKALNPCSA-N. The full InChI is InChI=1S/C21H19F3N4O.ClH/c22-16-4-2-12(9-18(16)24)14-5-7-25-11-20(14)27-21(29)15-3-1-13(10-17(15)23)19-6-8-26-28-19;/h1-4,6,8-10,14,20,25H,5,7,11H2,(H,26,28)(H,27,29);1H/t14-,20+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride?
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride has a molecular weight of 436.87 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1H-pyrazol-5-yl)benzamide;hydrochloride is sourced from PubChem (CID 164617481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).