1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

C23H20F4N2O4S — CID 153294373

IUPAC1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESC[C@@H](c1ccccn1)[C@@H]1COc2cc(-c3cc(F)ccc3NS(=O)(=O)C(F)(F)F)ccc2[C@H]1O
InChIInChI=1S/C23H20F4N2O4S/c1-13(19-4-2-3-9-28-19)18-12-33-21-10-14(5-7-16(21)22(18)30)17-11-15(24)6-8-20(17)29-34(31,32)23(25,26)27/h2-11,13,18,22,29-30H,12H2,1H3/t13-,18+,22-/m1/s1
InChIKeyVOXHPEVGMBWAQB-CBJTVTONSA-N
MW496.48 g/mol
LogP4.99
Rot. Bonds5

About 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (PubChem CID 153294373) has the molecular formula C23H20F4N2O4S and a molecular weight of 496.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
PubChem CID153294373
Molecular FormulaC23H20F4N2O4S
Molecular Weight496.48 g/mol
Exact Mass496.11
IUPAC Name1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide
SMILESC[C@@H](c1ccccn1)[C@@H]1COc2cc(-c3cc(F)ccc3NS(=O)(=O)C(F)(F)F)ccc2[C@H]1O
InChIInChI=1S/C23H20F4N2O4S/c1-13(19-4-2-3-9-28-19)18-12-33-21-10-14(5-7-16(21)22(18)30)17-11-15(24)6-8-20(17)29-34(31,32)23(25,26)27/h2-11,13,18,22,29-30H,12H2,1H3/t13-,18+,22-/m1/s1
InChIKeyVOXHPEVGMBWAQB-CBJTVTONSA-N
XLogP4.99
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide (CID 153294373) is 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is C[C@@H](c1ccccn1)[C@@H]1COc2cc(-c3cc(F)ccc3NS(=O)(=O)C(F)(F)F)ccc2[C@H]1O.
What is the InChIKey of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
The InChIKey is VOXHPEVGMBWAQB-CBJTVTONSA-N. The full InChI is InChI=1S/C23H20F4N2O4S/c1-13(19-4-2-3-9-28-19)18-12-33-21-10-14(5-7-16(21)22(18)30)17-11-15(24)6-8-20(17)29-34(31,32)23(25,26)27/h2-11,13,18,22,29-30H,12H2,1H3/t13-,18+,22-/m1/s1.
What are the key properties of 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide has a molecular weight of 496.48 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-fluoro-2-[(3R,4S)-4-hydroxy-3-[(1R)-1-pyridin-2-ylethyl]-3,4-dihydro-2H-chromen-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 153294373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).