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

C23H21ClF8N4O4S — CID 90940476

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

N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 90940476) has the molecular formula C23H21ClF8N4O4S and a molecular weight of 636.95 g/mol. Its IUPAC name is N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 90940476
• Molecular Formula: C23H21ClF8N4O4S
• Molecular Weight: 636.95 g/mol
• Exact Mass: 636.08
• IUPAC Name: N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1
• InChI: InChI=1S/C23H21ClF8N4O4S/c24-17-4-3-16(41-17)21(39)33-8-15(35(10-22(27,28)29)11-23(30,31)32)20(38)34-14-2-1-12(7-13(14)19(25)26)36-5-6-40-9-18(36)37/h1-4,7,15,19H,5-6,8-11H2,(H,33,39)(H,34,38)/t15-/m0/s1
• InChIKey: USMQDTPUEUZVRE-HNNXBMFYSA-N
• XLogP: 4.87
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.95
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (CID 90940476) is N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide.

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

The canonical SMILES for N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F)N(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1.

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

The InChIKey is USMQDTPUEUZVRE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H21ClF8N4O4S/c24-17-4-3-16(41-17)21(39)33-8-15(35(10-22(27,28)29)11-23(30,31)32)20(38)34-14-2-1-12(7-13(14)19(25)26)36-5-6-40-9-18(36)37/h1-4,7,15,19H,5-6,8-11H2,(H,33,39)(H,34,38)/t15-/m0/s1.

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

N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 636.95 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 90940476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).