1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C25H19F4N3O4S2 — CID 129194258

About 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129194258) has the molecular formula C25H19F4N3O4S2 and a molecular weight of 565.57 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• PubChem CID: 129194258
• Molecular Formula: C25H19F4N3O4S2
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.08
• IUPAC Name: 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OCC(Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F
• InChI: InChI=1S/C25H19F4N3O4S2/c26-17-3-6-21(32-38(34,35)25(27,28)29)20(9-17)14-2-5-19-22(8-14)36-12-16(24(19)33)7-18-4-1-15(10-31-18)23-11-30-13-37-23/h1-6,8-11,13,16,24,32-33H,7,12H2/t16?,24-/m0/s1
• InChIKey: HAUJJCMYBHQMEA-ODOSRFNGSA-N
• XLogP: 5.56
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

The IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129194258) is 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

What is the SMILES notation for 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

The canonical SMILES for 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OCC(Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

The InChIKey is HAUJJCMYBHQMEA-ODOSRFNGSA-N. The full InChI is InChI=1S/C25H19F4N3O4S2/c26-17-3-6-21(32-38(34,35)25(27,28)29)20(9-17)14-2-5-19-22(8-14)36-12-16(24(19)33)7-18-4-1-15(10-31-18)23-11-30-13-37-23/h1-6,8-11,13,16,24,32-33H,7,12H2/t16?,24-/m0/s1.

What are the key properties of 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?

1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 565.57 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[4-fluoro-2-[(4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129194258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).