5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride

C21H20Cl3F3N4OS — CID 155528054

IUPAC5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H19Cl2F3N4OS.ClH/c1-30-19(15(23)9-28-30)17-4-5-18(32-17)20(31)29-16-10-27-7-6-12(16)11-2-3-14(22)13(8-11)21(24,25)26;/h2-5,8-9,12,16,27H,6-7,10H2,1H3,(H,29,31);1H/t12-,16+;/m0./s1
InChIKeyKQGKHXWBQHNZNA-CVHDTDHSSA-N
MW539.84 g/mol
LogP5.77
Rot. Bonds4

About 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride

5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155528054) has the molecular formula C21H20Cl3F3N4OS and a molecular weight of 539.84 g/mol. Its IUPAC name is 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155528054
Molecular FormulaC21H20Cl3F3N4OS
Molecular Weight539.84 g/mol
Exact Mass538.04
IUPAC Name5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H19Cl2F3N4OS.ClH/c1-30-19(15(23)9-28-30)17-4-5-18(32-17)20(31)29-16-10-27-7-6-12(16)11-2-3-14(22)13(8-11)21(24,25)26;/h2-5,8-9,12,16,27H,6-7,10H2,1H3,(H,29,31);1H/t12-,16+;/m0./s1
InChIKeyKQGKHXWBQHNZNA-CVHDTDHSSA-N
XLogP5.77
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.84
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (CID 155528054) is 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is KQGKHXWBQHNZNA-CVHDTDHSSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4OS.ClH/c1-30-19(15(23)9-28-30)17-4-5-18(32-17)20(31)29-16-10-27-7-6-12(16)11-2-3-14(22)13(8-11)21(24,25)26;/h2-5,8-9,12,16,27H,6-7,10H2,1H3,(H,29,31);1H/t12-,16+;/m0./s1.
What are the key properties of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 539.84 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155528054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).