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

C22H22ClF5N4O4S — CID 91391833

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 91391833) has the molecular formula C22H22ClF5N4O4S and a molecular weight of 568.95 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• PubChem CID: 91391833
• Molecular Formula: C22H22ClF5N4O4S
• Molecular Weight: 568.95 g/mol
• Exact Mass: 568.10
• IUPAC Name: 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide
• SMILES: CN(CC(F)(F)F)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)F
• InChI: InChI=1S/C22H22ClF5N4O4S/c1-31(11-22(26,27)28)15(9-29-21(35)16-4-5-17(23)37-16)20(34)30-14-3-2-12(8-13(14)19(24)25)32-6-7-36-10-18(32)33/h2-5,8,15,19H,6-7,9-11H2,1H3,(H,29,35)(H,30,34)/t15-/m0/s1
• InChIKey: UDPREKLDVDTDOL-HNNXBMFYSA-N
• XLogP: 3.93
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.95
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide (CID 91391833) is 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide.

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

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

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

The InChIKey is UDPREKLDVDTDOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClF5N4O4S/c1-31(11-22(26,27)28)15(9-29-21(35)16-4-5-17(23)37-16)20(34)30-14-3-2-12(8-13(14)19(24)25)32-6-7-36-10-18(32)33/h2-5,8,15,19H,6-7,9-11H2,1H3,(H,29,35)(H,30,34)/t15-/m0/s1.

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

5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 568.95 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)anilino]-2-[methyl(2,2,2-trifluoroethyl)amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 91391833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).