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

C26H26ClFN4OS — CID 155543985

IUPACN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(-c2ccccc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C26H25FN4OS.ClH/c1-31-25(21(15-29-31)17-6-3-2-4-7-17)23-10-11-24(33-23)26(32)30-22-16-28-13-12-20(22)18-8-5-9-19(27)14-18;/h2-11,14-15,20,22,28H,12-13,16H2,1H3,(H,30,32);1H/t20-,22+;/m0./s1
InChIKeyAQQMHZWTKXYSOX-IKGOIYPNSA-N
MW497.04 g/mol
LogP5.25
Rot. Bonds5

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

N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 155543985) has the molecular formula C26H26ClFN4OS and a molecular weight of 497.04 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID155543985
Molecular FormulaC26H26ClFN4OS
Molecular Weight497.04 g/mol
Exact Mass496.15
IUPAC NameN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1ncc(-c2ccccc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C26H25FN4OS.ClH/c1-31-25(21(15-29-31)17-6-3-2-4-7-17)23-10-11-24(33-23)26(32)30-22-16-28-13-12-20(22)18-8-5-9-19(27)14-18;/h2-11,14-15,20,22,28H,12-13,16H2,1H3,(H,30,32);1H/t20-,22+;/m0./s1
InChIKeyAQQMHZWTKXYSOX-IKGOIYPNSA-N
XLogP5.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride (CID 155543985) is N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride is Cl.Cn1ncc(-c2ccccc2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.
What is the InChIKey of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is AQQMHZWTKXYSOX-IKGOIYPNSA-N. The full InChI is InChI=1S/C26H25FN4OS.ClH/c1-31-25(21(15-29-31)17-6-3-2-4-7-17)23-10-11-24(33-23)26(32)30-22-16-28-13-12-20(22)18-8-5-9-19(27)14-18;/h2-11,14-15,20,22,28H,12-13,16H2,1H3,(H,30,32);1H/t20-,22+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride?
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 497.04 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(1-methyl-4-phenylpyrazol-5-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155543985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).