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

C21H20Cl3F3N4OS — CID 155553579

IUPAC4-(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-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19Cl2F3N4OS.ClH/c1-30-19(16(23)8-28-30)12-7-18(32-10-12)20(31)29-17-9-27-5-4-13(17)11-2-3-15(22)14(6-11)21(24,25)26;/h2-3,6-8,10,13,17,27H,4-5,9H2,1H3,(H,29,31);1H/t13-,17+;/m0./s1
InChIKeyVARBVQCBAKOOPF-OZIFAFRSSA-N
MW539.84 g/mol
LogP5.77
Rot. Bonds4

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

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155553579) has the molecular formula C21H20Cl3F3N4OS and a molecular weight of 539.84 g/mol. Its IUPAC name is 4-(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 Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155553579
Molecular FormulaC21H20Cl3F3N4OS
Molecular Weight539.84 g/mol
Exact Mass538.04
IUPAC Name4-(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-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H19Cl2F3N4OS.ClH/c1-30-19(16(23)8-28-30)12-7-18(32-10-12)20(31)29-17-9-27-5-4-13(17)11-2-3-15(22)14(6-11)21(24,25)26;/h2-3,6-8,10,13,17,27H,4-5,9H2,1H3,(H,29,31);1H/t13-,17+;/m0./s1
InChIKeyVARBVQCBAKOOPF-OZIFAFRSSA-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 4-(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 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (CID 155553579) is 4-(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 4-(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 4-(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-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-(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 VARBVQCBAKOOPF-OZIFAFRSSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4OS.ClH/c1-30-19(16(23)8-28-30)12-7-18(32-10-12)20(31)29-17-9-27-5-4-13(17)11-2-3-15(22)14(6-11)21(24,25)26;/h2-3,6-8,10,13,17,27H,4-5,9H2,1H3,(H,29,31);1H/t13-,17+;/m0./s1.
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
4-(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 4-(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 155553579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).