5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide

C27H30ClF3N4O4S — CID 140517707

About 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 140517707) has the molecular formula C27H30ClF3N4O4S and a molecular weight of 599.08 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 140517707
• Molecular Formula: C27H30ClF3N4O4S
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.16
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)N(CC1CC1)C1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C27H30ClF3N4O4S/c28-23-9-8-22(40-23)26(38)32-13-21(35(14-16-4-5-16)18-2-1-3-18)25(37)33-17-6-7-20(19(12-17)27(29,30)31)34-10-11-39-15-24(34)36/h6-9,12,16,18,21H,1-5,10-11,13-15H2,(H,32,38)(H,33,37)/t21-/m1/s1
• InChIKey: XHIWBXPGIXZSPY-OAQYLSRUSA-N
• XLogP: 4.79
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 140517707) is 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)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-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is O=C(NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)N(CC1CC1)C1CCC1)c1ccc(Cl)s1.

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

The InChIKey is XHIWBXPGIXZSPY-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30ClF3N4O4S/c28-23-9-8-22(40-23)26(38)32-13-21(35(14-16-4-5-16)18-2-1-3-18)25(37)33-17-6-7-20(19(12-17)27(29,30)31)34-10-11-39-15-24(34)36/h6-9,12,16,18,21H,1-5,10-11,13-15H2,(H,32,38)(H,33,37)/t21-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 599.08 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).