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

C22H20ClF7N4O4S — CID 91506015

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

N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91506015) has the molecular formula C22H20ClF7N4O4S and a molecular weight of 604.93 g/mol. Its IUPAC name is N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-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-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 91506015
• Molecular Formula: C22H20ClF7N4O4S
• Molecular Weight: 604.93 g/mol
• Exact Mass: 604.08
• IUPAC Name: N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide
• SMILES: O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)N(CC(F)(F)F)CC(F)(F)F)c1ccc(Cl)s1
• InChI: InChI=1S/C22H20ClF7N4O4S/c23-17-4-3-16(39-17)20(37)31-8-15(33(10-21(25,26)27)11-22(28,29)30)19(36)32-14-2-1-12(7-13(14)24)34-5-6-38-9-18(34)35/h1-4,7,15H,5-6,8-11H2,(H,31,37)(H,32,36)/t15-/m0/s1
• InChIKey: WJKAICFIFMSUMM-HNNXBMFYSA-N
• XLogP: 4.07
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.93
LogP ≤ 5	4.07
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-fluoro-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-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide (CID 91506015) is N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-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-fluoro-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-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is O=C(NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1F)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-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is WJKAICFIFMSUMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20ClF7N4O4S/c23-17-4-3-16(39-17)20(37)31-8-15(33(10-21(25,26)27)11-22(28,29)30)19(36)32-14-2-1-12(7-13(14)24)34-5-6-38-9-18(34)35/h1-4,7,15H,5-6,8-11H2,(H,31,37)(H,32,36)/t15-/m0/s1.

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

N-[(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3-[2-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 604.93 g/mol, XLogP of 4.07, 9 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-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91506015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).