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

C22H22Cl2F2N4O — CID 164615359

IUPAC2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C22H21ClF2N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(17(23)10-14)22(30)28-20-12-26-8-6-15(20)13-3-5-18(24)19(25)11-13;/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);1H/t15-,20+;/m0./s1
InChIKeyZCMVZFXNXQKTJL-ICCPGPOKSA-N
MW467.35 g/mol
LogP4.32
Rot. Bonds4

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

2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (PubChem CID 164615359) has the molecular formula C22H22Cl2F2N4O and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
PubChem CID164615359
Molecular FormulaC22H22Cl2F2N4O
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC Name2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride
SMILESCl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C22H21ClF2N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(17(23)10-14)22(30)28-20-12-26-8-6-15(20)13-3-5-18(24)19(25)11-13;/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);1H/t15-,20+;/m0./s1
InChIKeyZCMVZFXNXQKTJL-ICCPGPOKSA-N
XLogP4.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The IUPAC name of 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride (CID 164615359) is 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-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(Cl)c1.
What is the InChIKey of 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
The InChIKey is ZCMVZFXNXQKTJL-ICCPGPOKSA-N. The full InChI is InChI=1S/C22H21ClF2N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(17(23)10-14)22(30)28-20-12-26-8-6-15(20)13-3-5-18(24)19(25)11-13;/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 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride?
2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride has a molecular weight of 467.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 164615359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).