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

C25H20F3N3O4S2 — CID 129194209

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

1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 129194209) has the molecular formula C25H20F3N3O4S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• PubChem CID: 129194209
• Molecular Formula: C25H20F3N3O4S2
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.08
• IUPAC Name: 1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
• SMILES: O=S(=O)(Nc1ccccc1-c1ccc2c(c1)OCC(Cc1ccc(-c3nccs3)cn1)C2O)C(F)(F)F
• InChI: InChI=1S/C25H20F3N3O4S2/c26-25(27,28)37(33,34)31-21-4-2-1-3-19(21)15-6-8-20-22(12-15)35-14-17(23(20)32)11-18-7-5-16(13-30-18)24-29-9-10-36-24/h1-10,12-13,17,23,31-32H,11,14H2
• InChIKey: GOCBCHZMMPMSOD-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 101.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 129194209) is 1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for 1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is O=S(=O)(Nc1ccccc1-c1ccc2c(c1)OCC(Cc1ccc(-c3nccs3)cn1)C2O)C(F)(F)F.

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

The InChIKey is GOCBCHZMMPMSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4S2/c26-25(27,28)37(33,34)31-21-4-2-1-3-19(21)15-6-8-20-22(12-15)35-14-17(23(20)32)11-18-7-5-16(13-30-18)24-29-9-10-36-24/h1-10,12-13,17,23,31-32H,11,14H2.

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

1,1,1-trifluoro-N-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 547.58 g/mol, XLogP of 5.42, 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-[2-[4-hydroxy-3-[[5-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 129194209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).