5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride

C25H32ClFN2O3S — CID 10005962

IUPAC5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
SMILESCC1CCC(C(=O)N(c2cc(-c3cccc(F)c3)sc2C(=O)O)C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C25H31FN2O3S.ClH/c1-16-6-8-17(9-7-16)24(29)28(20-10-12-27(2)13-11-20)21-15-22(32-23(21)25(30)31)18-4-3-5-19(26)14-18;/h3-5,14-17,20H,6-13H2,1-2H3,(H,30,31);1H
InChIKeyPVNALWSLHIGPJS-UHFFFAOYSA-N
MW495.06 g/mol
LogP5.93
Rot. Bonds5

About 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride

5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride (PubChem CID 10005962) has the molecular formula C25H32ClFN2O3S and a molecular weight of 495.06 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
PubChem CID10005962
Molecular FormulaC25H32ClFN2O3S
Molecular Weight495.06 g/mol
Exact Mass494.18
IUPAC Name5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
SMILESCC1CCC(C(=O)N(c2cc(-c3cccc(F)c3)sc2C(=O)O)C2CCN(C)CC2)CC1.Cl
InChIInChI=1S/C25H31FN2O3S.ClH/c1-16-6-8-17(9-7-16)24(29)28(20-10-12-27(2)13-11-20)21-15-22(32-23(21)25(30)31)18-4-3-5-19(26)14-18;/h3-5,14-17,20H,6-13H2,1-2H3,(H,30,31);1H
InChIKeyPVNALWSLHIGPJS-UHFFFAOYSA-N
XLogP5.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.06
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride (CID 10005962) is 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride is CC1CCC(C(=O)N(c2cc(-c3cccc(F)c3)sc2C(=O)O)C2CCN(C)CC2)CC1.Cl.
What is the InChIKey of 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride?
The InChIKey is PVNALWSLHIGPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3S.ClH/c1-16-6-8-17(9-7-16)24(29)28(20-10-12-27(2)13-11-20)21-15-22(32-23(21)25(30)31)18-4-3-5-19(26)14-18;/h3-5,14-17,20H,6-13H2,1-2H3,(H,30,31);1H.
What are the key properties of 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride?
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride has a molecular weight of 495.06 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 10005962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).