2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride

C22H20Cl3F3N4O — CID 164627719

IUPAC2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C22H19Cl2F3N4O.ClH/c1-31-21(15(24)9-29-31)12-6-14(23)20(18(27)8-12)22(32)30-19-10-28-5-4-13(19)11-2-3-16(25)17(26)7-11;/h2-3,6-9,13,19,28H,4-5,10H2,1H3,(H,30,32);1H/t13-,19+;/m0./s1
InChIKeyXQQANTLXYIQICD-IBFMDKPJSA-N
MW519.78 g/mol
LogP5.11
Rot. Bonds4

About 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride

2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride (PubChem CID 164627719) has the molecular formula C22H20Cl3F3N4O and a molecular weight of 519.78 g/mol. Its IUPAC name is 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride
PubChem CID164627719
Molecular FormulaC22H20Cl3F3N4O
Molecular Weight519.78 g/mol
Exact Mass518.07
IUPAC Name2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIInChI=1S/C22H19Cl2F3N4O.ClH/c1-31-21(15(24)9-29-31)12-6-14(23)20(18(27)8-12)22(32)30-19-10-28-5-4-13(19)11-2-3-16(25)17(26)7-11;/h2-3,6-9,13,19,28H,4-5,10H2,1H3,(H,30,32);1H/t13-,19+;/m0./s1
InChIKeyXQQANTLXYIQICD-IBFMDKPJSA-N
XLogP5.11
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride?
The IUPAC name of 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride (CID 164627719) is 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride.
What is the SMILES notation for 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride?
The canonical SMILES for 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride is Cl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride?
The InChIKey is XQQANTLXYIQICD-IBFMDKPJSA-N. The full InChI is InChI=1S/C22H19Cl2F3N4O.ClH/c1-31-21(15(24)9-29-31)12-6-14(23)20(18(27)8-12)22(32)30-19-10-28-5-4-13(19)11-2-3-16(25)17(26)7-11;/h2-3,6-9,13,19,28H,4-5,10H2,1H3,(H,30,32);1H/t13-,19+;/m0./s1.
What are the key properties of 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride?
2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride has a molecular weight of 519.78 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-6-fluorobenzamide;hydrochloride is sourced from PubChem (CID 164627719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).