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

C22H20Cl2F4N4O — CID 164624815

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C22H19ClF4N4O.ClH/c1-31-21(14(23)9-29-31)12-7-17(26)20(18(27)8-12)22(32)30-19-10-28-5-4-13(19)11-2-3-15(24)16(25)6-11;/h2-3,6-9,13,19,28H,4-5,10H2,1H3,(H,30,32);1H/t13-,19+;/m0./s1
InChIKeyNUNPYLAJLMQPQV-IBFMDKPJSA-N
MW503.33 g/mol
LogP4.59
Rot. Bonds4

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

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride (PubChem CID 164624815) has the molecular formula C22H20Cl2F4N4O and a molecular weight of 503.33 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride
PubChem CID164624815
Molecular FormulaC22H20Cl2F4N4O
Molecular Weight503.33 g/mol
Exact Mass502.10
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C22H19ClF4N4O.ClH/c1-31-21(14(23)9-29-31)12-7-17(26)20(18(27)8-12)22(32)30-19-10-28-5-4-13(19)11-2-3-15(24)16(25)6-11;/h2-3,6-9,13,19,28H,4-5,10H2,1H3,(H,30,32);1H/t13-,19+;/m0./s1
InChIKeyNUNPYLAJLMQPQV-IBFMDKPJSA-N
XLogP4.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.33
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride (CID 164624815) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride is Cl.Cn1ncc(Cl)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride?
The InChIKey is NUNPYLAJLMQPQV-IBFMDKPJSA-N. The full InChI is InChI=1S/C22H19ClF4N4O.ClH/c1-31-21(14(23)9-29-31)12-7-17(26)20(18(27)8-12)22(32)30-19-10-28-5-4-13(19)11-2-3-15(24)16(25)6-11;/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 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride has a molecular weight of 503.33 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,6-difluorobenzamide;hydrochloride is sourced from PubChem (CID 164624815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).