3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid

C15H10F4N2O3S — CID 135197503

IUPAC3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
SMILESN#CC1C(C(F)(F)F)=CC(=O)NC1SCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C15H10F4N2O3S/c16-9-2-7(1-8(3-9)14(23)24)6-25-13-10(5-20)11(15(17,18)19)4-12(22)21-13/h1-4,10,13H,6H2,(H,21,22)(H,23,24)
InChIKeyWSRMCIQBLPZSFG-UHFFFAOYSA-N
MW374.32 g/mol
LogP2.84
Rot. Bonds4

About 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid

3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid (PubChem CID 135197503) has the molecular formula C15H10F4N2O3S and a molecular weight of 374.32 g/mol. Its IUPAC name is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
PubChem CID135197503
Molecular FormulaC15H10F4N2O3S
Molecular Weight374.32 g/mol
Exact Mass374.03
IUPAC Name3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid
SMILESN#CC1C(C(F)(F)F)=CC(=O)NC1SCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C15H10F4N2O3S/c16-9-2-7(1-8(3-9)14(23)24)6-25-13-10(5-20)11(15(17,18)19)4-12(22)21-13/h1-4,10,13H,6H2,(H,21,22)(H,23,24)
InChIKeyWSRMCIQBLPZSFG-UHFFFAOYSA-N
XLogP2.84
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid (CID 135197503) is 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid is N#CC1C(C(F)(F)F)=CC(=O)NC1SCc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid?
The InChIKey is WSRMCIQBLPZSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3S/c16-9-2-7(1-8(3-9)14(23)24)6-25-13-10(5-20)11(15(17,18)19)4-12(22)21-13/h1-4,10,13H,6H2,(H,21,22)(H,23,24).
What are the key properties of 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid?
3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid has a molecular weight of 374.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-6-oxo-4-(trifluoromethyl)-2,3-dihydro-1H-pyridin-2-yl]sulfanylmethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 135197503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).