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

C20H21Cl2FN4OS — CID 155511113

IUPAC5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C20H20ClFN4OS.ClH/c1-26-19(15(21)10-24-26)17-5-6-18(28-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27);1H/t14-,16+;/m0./s1
InChIKeyODQXRRXTOCKOFT-KUARMEPBSA-N
MW455.39 g/mol
LogP4.24
Rot. Bonds4

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

5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155511113) has the molecular formula C20H21Cl2FN4OS and a molecular weight of 455.39 g/mol. Its IUPAC name is 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155511113
Molecular FormulaC20H21Cl2FN4OS
Molecular Weight455.39 g/mol
Exact Mass454.08
IUPAC Name5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C20H20ClFN4OS.ClH/c1-26-19(15(21)10-24-26)17-5-6-18(28-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27);1H/t14-,16+;/m0./s1
InChIKeyODQXRRXTOCKOFT-KUARMEPBSA-N
XLogP4.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 54.24
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-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (CID 155511113) is 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.
What is the InChIKey of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is ODQXRRXTOCKOFT-KUARMEPBSA-N. The full InChI is InChI=1S/C20H20ClFN4OS.ClH/c1-26-19(15(21)10-24-26)17-5-6-18(28-17)20(27)25-16-11-23-8-7-14(16)12-3-2-4-13(22)9-12;/h2-6,9-10,14,16,23H,7-8,11H2,1H3,(H,25,27);1H/t14-,16+;/m0./s1.
What are the key properties of 5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 455.39 g/mol, XLogP of 4.24, 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-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155511113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).