5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide

C23H21F6N3OS — CID 167031403

About 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide

5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 167031403) has the molecular formula C23H21F6N3OS and a molecular weight of 501.50 g/mol. Its IUPAC name is 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide
• PubChem CID: 167031403
• Molecular Formula: C23H21F6N3OS
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.13
• IUPAC Name: 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide
• SMILES: O=C(NC1CCC(CNc2cc(C(F)(F)F)nc3ccccc23)CC1)c1ccc(C(F)(F)F)s1
• InChI: InChI=1S/C23H21F6N3OS/c24-22(25,26)19-11-17(15-3-1-2-4-16(15)32-19)30-12-13-5-7-14(8-6-13)31-21(33)18-9-10-20(34-18)23(27,28)29/h1-4,9-11,13-14H,5-8,12H2,(H,30,32)(H,31,33)
• InChIKey: AMXFPPSZPKYXGE-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide?

The IUPAC name of 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide (CID 167031403) is 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide?

The canonical SMILES for 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide is O=C(NC1CCC(CNc2cc(C(F)(F)F)nc3ccccc23)CC1)c1ccc(C(F)(F)F)s1.

What is the InChIKey of 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide?

The InChIKey is AMXFPPSZPKYXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N3OS/c24-22(25,26)19-11-17(15-3-1-2-4-16(15)32-19)30-12-13-5-7-14(8-6-13)31-21(33)18-9-10-20(34-18)23(27,28)29/h1-4,9-11,13-14H,5-8,12H2,(H,30,32)(H,31,33).

What are the key properties of 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide?

5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 501.50 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(trifluoromethyl)-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 167031403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).