1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one

C23H20ClF3N2O4S2 — CID 160947645

About 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one (PubChem CID 160947645) has the molecular formula C23H20ClF3N2O4S2 and a molecular weight of 545.00 g/mol. Its IUPAC name is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
• PubChem CID: 160947645
• Molecular Formula: C23H20ClF3N2O4S2
• Molecular Weight: 545.00 g/mol
• Exact Mass: 544.05
• IUPAC Name: 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
• InChI: InChI=1S/C23H20ClF3N2O4S2/c24-21-9-10-22(34-21)35(31,32)29-13-1-2-19(29)20(30)8-5-17-14-16(11-12-28-17)15-3-6-18(7-4-15)33-23(25,26)27/h3-4,6-7,9-12,14,19H,1-2,5,8,13H2/t19-/m0/s1
• InChIKey: SVIDULKTCNYCFA-IBGZPJMESA-N
• XLogP: 5.72
• TPSA: 76.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.00
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?

The IUPAC name of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one (CID 160947645) is 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one is O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.

What is the InChIKey of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?

The InChIKey is SVIDULKTCNYCFA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20ClF3N2O4S2/c24-21-9-10-22(34-21)35(31,32)29-13-1-2-19(29)20(30)8-5-17-14-16(11-12-28-17)15-3-6-18(7-4-15)33-23(25,26)27/h3-4,6-7,9-12,14,19H,1-2,5,8,13H2/t19-/m0/s1.

What are the key properties of 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one?

1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one has a molecular weight of 545.00 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one is sourced from PubChem (CID 160947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).