N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride

C22H21ClF4N4O — CID 164617991

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C22H20F4N4O.ClH/c1-30-21(5-7-28-30)14-9-18(25)15(10-17(14)24)22(31)29-20-11-27-6-4-13(20)12-2-3-16(23)19(26)8-12;/h2-3,5,7-10,13,20,27H,4,6,11H2,1H3,(H,29,31);1H/t13-,20+;/m0./s1
InChIKeyXITONLBADOURBI-IAJYROFQSA-N
MW468.88 g/mol
LogP3.94
Rot. Bonds4

About N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (PubChem CID 164617991) has the molecular formula C22H21ClF4N4O and a molecular weight of 468.88 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
PubChem CID164617991
Molecular FormulaC22H21ClF4N4O
Molecular Weight468.88 g/mol
Exact Mass468.13
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C22H20F4N4O.ClH/c1-30-21(5-7-28-30)14-9-18(25)15(10-17(14)24)22(31)29-20-11-27-6-4-13(20)12-2-3-16(23)19(26)8-12;/h2-3,5,7-10,13,20,27H,4,6,11H2,1H3,(H,29,31);1H/t13-,20+;/m0./s1
InChIKeyXITONLBADOURBI-IAJYROFQSA-N
XLogP3.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (CID 164617991) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is Cl.Cn1nccc1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The InChIKey is XITONLBADOURBI-IAJYROFQSA-N. The full InChI is InChI=1S/C22H20F4N4O.ClH/c1-30-21(5-7-28-30)14-9-18(25)15(10-17(14)24)22(31)29-20-11-27-6-4-13(20)12-2-3-16(23)19(26)8-12;/h2-3,5,7-10,13,20,27H,4,6,11H2,1H3,(H,29,31);1H/t13-,20+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride has a molecular weight of 468.88 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 164617991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).