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

C25H20F3N3O4S2 — CID 129194346

IUPAC1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F
InChIInChI=1S/C25H20F3N3O4S2/c26-25(27,28)37(33,34)31-21-4-2-1-3-19(21)15-6-8-20-22(10-15)35-13-17(24(20)32)9-18-7-5-16(11-30-18)23-12-29-14-36-23/h1-8,10-12,14,17,24,31-32H,9,13H2/t17-,24+/m1/s1
InChIKeyPUYZTXIRVCPLJZ-OSPHWJPCSA-N
MW547.58 g/mol
LogP5.42
Rot. Bonds6

About 1,1,1-trifluoro-N-[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-[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 129194346) has the molecular formula C25H20F3N3O4S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[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 Name1,1,1-trifluoro-N-[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 CID129194346
Molecular FormulaC25H20F3N3O4S2
Molecular Weight547.58 g/mol
Exact Mass547.08
IUPAC Name1,1,1-trifluoro-N-[2-[(3R,4S)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccc(-c3cncs3)cn1)[C@@H]2O)C(F)(F)F
InChIInChI=1S/C25H20F3N3O4S2/c26-25(27,28)37(33,34)31-21-4-2-1-3-19(21)15-6-8-20-22(10-15)35-13-17(24(20)32)9-18-7-5-16(11-30-18)23-12-29-14-36-23/h1-8,10-12,14,17,24,31-32H,9,13H2/t17-,24+/m1/s1
InChIKeyPUYZTXIRVCPLJZ-OSPHWJPCSA-N
XLogP5.42
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[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-[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 129194346) is 1,1,1-trifluoro-N-[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-[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-[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)(Nc1ccccc1-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-[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 PUYZTXIRVCPLJZ-OSPHWJPCSA-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(10-15)35-13-17(24(20)32)9-18-7-5-16(11-30-18)23-12-29-14-36-23/h1-8,10-12,14,17,24,31-32H,9,13H2/t17-,24+/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[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-[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 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-[(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 129194346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).