2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate

C22H20ClF5N4O6S — CID 87868793

About 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate

2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate (PubChem CID 87868793) has the molecular formula C22H20ClF5N4O6S and a molecular weight of 598.93 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate
• PubChem CID: 87868793
• Molecular Formula: C22H20ClF5N4O6S
• Molecular Weight: 598.93 g/mol
• Exact Mass: 598.07
• IUPAC Name: 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate
• SMILES: O=C(N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F)OCC(F)F
• InChI: InChI=1S/C22H20ClF5N4O6S/c23-16-4-3-15(39-16)20(35)29-8-14(31-21(36)38-9-17(24)25)19(34)30-13-2-1-11(7-12(13)22(26,27)28)32-5-6-37-10-18(32)33/h1-4,7,14,17H,5-6,8-10H2,(H,29,35)(H,30,34)(H,31,36)/t14-/m0/s1
• InChIKey: CNMNKLPDWBMASV-AWEZNQCLSA-N
• XLogP: 3.51
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.93
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate?

The IUPAC name of 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate (CID 87868793) is 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate.

What is the SMILES notation for 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate?

The canonical SMILES for 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate is O=C(N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F)OCC(F)F.

What is the InChIKey of 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate?

The InChIKey is CNMNKLPDWBMASV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20ClF5N4O6S/c23-16-4-3-15(39-16)20(35)29-8-14(31-21(36)38-9-17(24)25)19(34)30-13-2-1-11(7-12(13)22(26,27)28)32-5-6-37-10-18(32)33/h1-4,7,14,17H,5-6,8-10H2,(H,29,35)(H,30,34)(H,31,36)/t14-/m0/s1.

What are the key properties of 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate?

2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate has a molecular weight of 598.93 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoroethyl N-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 87868793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).