1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone

C24H19F4NO5S — CID 157393116

IUPAC1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)C(F)(F)F)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C24H19F4NO5S/c25-16-5-7-18(21(30)13-35(32,33)24(26,27)28)20(11-16)14-4-6-19-22(10-14)34-12-15(23(19)31)9-17-3-1-2-8-29-17/h1-8,10-11,15,23,31H,9,12-13H2/t15-,23+/m0/s1
InChIKeyBMGCQQNXUUWKDY-NPMXOYFQSA-N
MW509.48 g/mol
LogP4.29
Rot. Bonds6

About 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone

1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone (PubChem CID 157393116) has the molecular formula C24H19F4NO5S and a molecular weight of 509.48 g/mol. Its IUPAC name is 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone
PubChem CID157393116
Molecular FormulaC24H19F4NO5S
Molecular Weight509.48 g/mol
Exact Mass509.09
IUPAC Name1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone
SMILESO=C(CS(=O)(=O)C(F)(F)F)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O
InChIInChI=1S/C24H19F4NO5S/c25-16-5-7-18(21(30)13-35(32,33)24(26,27)28)20(11-16)14-4-6-19-22(10-14)34-12-15(23(19)31)9-17-3-1-2-8-29-17/h1-8,10-11,15,23,31H,9,12-13H2/t15-,23+/m0/s1
InChIKeyBMGCQQNXUUWKDY-NPMXOYFQSA-N
XLogP4.29
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone with MolForge

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Related Compounds

N-(tert-butylsulfonyl)-4-fluoro-2-{(3S,4R)-4-hydroxy-3-[(pyridin-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-7-yl}benzamide
CID 129208412
US10336733, Example 2
CID 129207777
US10336733, Example 4
CID 129207779
US10336733, Example 16
CID 129207781
US10336733, Example 1
CID 129208442
US10336733, Example 10
CID 129208457
US10336733, Example 15
CID 135362140
US10336733, Example 13
CID 138739657
US10336733, Example 9
CID 138739731
US10336733, Example 3
CID 129208446
US10370368, Example 2
CID 129188510
US10370368, Example 1
CID 129203412

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone?
The IUPAC name of 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone (CID 157393116) is 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone.
What is the SMILES notation for 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone?
The canonical SMILES for 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone is O=C(CS(=O)(=O)C(F)(F)F)c1ccc(F)cc1-c1ccc2c(c1)OC[C@H](Cc1ccccn1)[C@H]2O.
What is the InChIKey of 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone?
The InChIKey is BMGCQQNXUUWKDY-NPMXOYFQSA-N. The full InChI is InChI=1S/C24H19F4NO5S/c25-16-5-7-18(21(30)13-35(32,33)24(26,27)28)20(11-16)14-4-6-19-22(10-14)34-12-15(23(19)31)9-17-3-1-2-8-29-17/h1-8,10-11,15,23,31H,9,12-13H2/t15-,23+/m0/s1.
What are the key properties of 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone?
1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone has a molecular weight of 509.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-[(3S,4R)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]phenyl]-2-(trifluoromethylsulfonyl)ethanone is sourced from PubChem (CID 157393116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).