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

C50H38F8N6O8S4 — CID 161401313

About 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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-[(3S,4R)-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-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 161401313) has the molecular formula C50H38F8N6O8S4 and a molecular weight of 1131.14 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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-[(3S,4R)-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-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• PubChem CID: 161401313
• Molecular Formula: C50H38F8N6O8S4
• Molecular Weight: 1131.14 g/mol
• Exact Mass: 1130.15
• IUPAC Name: 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F.O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)[C@H]2O)C(F)(F)F
• InChI: InChI=1S/2C25H19F4N3O4S2/c2*26-17-3-6-21(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/h2*1-6,8-11,13,16,24,32-33H,7,12H2/t2*16-,24+/m10/s1
• InChIKey: VUGUHPMQEGPEFY-FMYOAGPQSA-N
• XLogP: 11.11
• TPSA: 202.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.14
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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-[(3S,4R)-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-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 161401313) is 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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-[(3S,4R)-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-[(3R,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-[(3S,4R)-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-[(3R,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)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F.O=S(=O)(Nc1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)[C@H]2O)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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 VUGUHPMQEGPEFY-FMYOAGPQSA-N. The full InChI is InChI=1S/2C25H19F4N3O4S2/c2*26-17-3-6-21(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/h2*1-6,8-11,13,16,24,32-33H,7,12H2/t2*16-,24+/m10/s1.

What are the key properties of 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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-[(3S,4R)-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-[(3R,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 1131.14 g/mol, XLogP of 11.11, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-N-[4-fluoro-2-[(3S,4R)-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-[(3R,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 161401313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).