N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C32H28F3N5O3S — CID 11527386

About N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11527386) has the molecular formula C32H28F3N5O3S and a molecular weight of 619.67 g/mol. Its IUPAC name is N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• PubChem CID: 11527386
• Molecular Formula: C32H28F3N5O3S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.19
• IUPAC Name: N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
• SMILES: O=C(Nc1cc(Nc2c(NC3CCCCC3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12
• InChI: InChI=1S/C32H28F3N5O3S/c33-32(34,35)19-14-21(39-27-26(28(41)29(27)42)38-20-6-2-1-3-7-20)16-22(15-19)40-31(43)30-25(11-13-44-30)37-17-18-10-12-36-24-9-5-4-8-23(18)24/h4-5,8-16,20,37-39H,1-3,6-7,17H2,(H,40,43)
• InChIKey: AEWFLXKAJBBVOS-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 112.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The IUPAC name of N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11527386) is N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The canonical SMILES for N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is O=C(Nc1cc(Nc2c(NC3CCCCC3)c(=O)c2=O)cc(C(F)(F)F)c1)c1sccc1NCc1ccnc2ccccc12.

What is the InChIKey of N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

The InChIKey is AEWFLXKAJBBVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3S/c33-32(34,35)19-14-21(39-27-26(28(41)29(27)42)38-20-6-2-1-3-7-20)16-22(15-19)40-31(43)30-25(11-13-44-30)37-17-18-10-12-36-24-9-5-4-8-23(18)24/h4-5,8-16,20,37-39H,1-3,6-7,17H2,(H,40,43).

What are the key properties of N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?

N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 619.67 g/mol, XLogP of 7.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-5-(trifluoromethyl)phenyl]-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11527386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).