5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

C25H26ClF5N4O4S — CID 90737523

About 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 90737523) has the molecular formula C25H26ClF5N4O4S and a molecular weight of 609.02 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 90737523
• Molecular Formula: C25H26ClF5N4O4S
• Molecular Weight: 609.02 g/mol
• Exact Mass: 608.13
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)N(CC(F)(F)F)C1CCC1)c1ccc(Cl)s1
• InChI: InChI=1S/C25H26ClF5N4O4S/c26-20-7-6-19(40-20)24(38)32-11-18(35(13-25(29,30)31)15-2-1-3-15)23(37)33-14-4-5-17(16(10-14)22(27)28)34-8-9-39-12-21(34)36/h4-7,10,15,18,22H,1-3,8-9,11-13H2,(H,32,38)(H,33,37)/t18-/m0/s1
• InChIKey: SHRPQYJHEQUIPH-SFHVURJKSA-N
• XLogP: 4.86
• 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	609.02
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide (CID 90737523) is 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)F)c1)N(CC(F)(F)F)C1CCC1)c1ccc(Cl)s1.

What is the InChIKey of 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

The InChIKey is SHRPQYJHEQUIPH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClF5N4O4S/c26-20-7-6-19(40-20)24(38)32-11-18(35(13-25(29,30)31)15-2-1-3-15)23(37)33-14-4-5-17(16(10-14)22(27)28)34-8-9-39-12-21(34)36/h4-7,10,15,18,22H,1-3,8-9,11-13H2,(H,32,38)(H,33,37)/t18-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide?

5-chloro-N-[(2S)-2-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 609.02 g/mol, XLogP of 4.86, 10 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-[cyclobutyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 90737523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).