5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide

C28H34ClF3N4O4S — CID 91235719

About 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91235719) has the molecular formula C28H34ClF3N4O4S and a molecular weight of 615.12 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91235719
• Molecular Formula: C28H34ClF3N4O4S
• Molecular Weight: 615.12 g/mol
• Exact Mass: 614.19
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CC(C)CN(CC1CCC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H34ClF3N4O4S/c1-17(2)14-35(15-18-4-3-5-18)22(13-33-27(39)23-8-9-24(29)41-23)26(38)34-19-6-7-21(20(12-19)28(30,31)32)36-10-11-40-16-25(36)37/h6-9,12,17-18,22H,3-5,10-11,13-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
• InChIKey: ZSTSVRTWRSMBQX-QFIPXVFZSA-N
• XLogP: 5.28
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.12
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 91235719) is 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CC(C)CN(CC1CCC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1.

What is the InChIKey of 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is ZSTSVRTWRSMBQX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34ClF3N4O4S/c1-17(2)14-35(15-18-4-3-5-18)22(13-33-27(39)23-8-9-24(29)41-23)26(38)34-19-6-7-21(20(12-19)28(30,31)32)36-10-11-40-16-25(36)37/h6-9,12,17-18,22H,3-5,10-11,13-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 615.12 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91235719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).