N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

C25H28F4N4OS — CID 66651272

About N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide

N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (PubChem CID 66651272) has the molecular formula C25H28F4N4OS and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
• PubChem CID: 66651272
• Molecular Formula: C25H28F4N4OS
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
• SMILES: CN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
• InChI: InChI=1S/C25H28F4N4OS/c1-32(2)24(15-16-5-4-6-17(26)13-16)11-9-18(10-12-24)30-23(34)21-8-7-20(35-21)19-14-22(25(27,28)29)33(3)31-19/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,34)
• InChIKey: IXCOXSQTIDOQBM-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide (CID 66651272) is N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is CN(C)C1(Cc2cccc(F)c2)CCC(NC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.

What is the InChIKey of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?

The InChIKey is IXCOXSQTIDOQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4OS/c1-32(2)24(15-16-5-4-6-17(26)13-16)11-9-18(10-12-24)30-23(34)21-8-7-20(35-21)19-14-22(25(27,28)29)33(3)31-19/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,30,34).

What are the key properties of N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide?

N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)-4-[(3-fluorophenyl)methyl]cyclohexyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 66651272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).