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

C22H22ClF3N4O — CID 155557232

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C22H21F3N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);1H/t15-,20+;/m0./s1
InChIKeyWHVFOLXIIVBJTJ-ICCPGPOKSA-N
MW450.89 g/mol
LogP3.80
Rot. Bonds4

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

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (PubChem CID 155557232) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
PubChem CID155557232
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C22H21F3N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);1H/t15-,20+;/m0./s1
InChIKeyWHVFOLXIIVBJTJ-ICCPGPOKSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (CID 155557232) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The InChIKey is WHVFOLXIIVBJTJ-ICCPGPOKSA-N. The full InChI is InChI=1S/C22H21F3N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);1H/t15-,20+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-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 N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 155557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).