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

C23H18F4N2O5S — CID 129208442

IUPAC4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C23H18F4N2O5S/c24-15-5-7-17(22(31)29-35(32,33)23(25,26)27)19(11-15)13-4-6-18-20(10-13)34-12-14(21(18)30)9-16-3-1-2-8-28-16/h1-8,10-11,14,21,30H,9,12H2,(H,29,31)/t14-,21+/m1/s1
InChIKeyQBOPLUVKXPEAKA-SZNDQCEHSA-N
MW510.47 g/mol
LogP3.75
Rot. Bonds5

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

4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 129208442) has the molecular formula C23H18F4N2O5S and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide
PubChem CID129208442
Molecular FormulaC23H18F4N2O5S
Molecular Weight510.47 g/mol
Exact Mass510.09
IUPAC Name4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C23H18F4N2O5S/c24-15-5-7-17(22(31)29-35(32,33)23(25,26)27)19(11-15)13-4-6-18-20(10-13)34-12-14(21(18)30)9-16-3-1-2-8-28-16/h1-8,10-11,14,21,30H,9,12H2,(H,29,31)/t14-,21+/m1/s1
InChIKeyQBOPLUVKXPEAKA-SZNDQCEHSA-N
XLogP3.75
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide (CID 129208442) is 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide is O=C(NS(=O)(=O)C(F)(F)F)c1ccc(F)cc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O.
What is the InChIKey of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is QBOPLUVKXPEAKA-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H18F4N2O5S/c24-15-5-7-17(22(31)29-35(32,33)23(25,26)27)19(11-15)13-4-6-18-20(10-13)34-12-14(21(18)30)9-16-3-1-2-8-28-16/h1-8,10-11,14,21,30H,9,12H2,(H,29,31)/t14-,21+/m1/s1.
What are the key properties of 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide?
4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 510.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 129208442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).