2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid

C17H13F3N2O4 — CID 164606157

IUPAC2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)OCCC2
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)10-4-5-11(12(8-10)16(24)25)14(23)21-13-6-3-9-2-1-7-26-15(9)22-13/h3-6,8H,1-2,7H2,(H,24,25)(H,21,22,23)
InChIKeyYIJQJNHXKBHNJZ-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.38
Rot. Bonds3

About 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid

2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid (PubChem CID 164606157) has the molecular formula C17H13F3N2O4 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
PubChem CID164606157
Molecular FormulaC17H13F3N2O4
Molecular Weight366.30 g/mol
Exact Mass366.08
IUPAC Name2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)OCCC2
InChIInChI=1S/C17H13F3N2O4/c18-17(19,20)10-4-5-11(12(8-10)16(24)25)14(23)21-13-6-3-9-2-1-7-26-15(9)22-13/h3-6,8H,1-2,7H2,(H,24,25)(H,21,22,23)
InChIKeyYIJQJNHXKBHNJZ-UHFFFAOYSA-N
XLogP3.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 164606168
2-[(4,5-dimethylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid;2-(5,6,7,8-tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 160735571
2-[[6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-pyridinyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 164606147
4-[(6-chloro-3,4-dihydro-2H-chromen-7-yl)oxy]-N-[6-(trifluoromethyl)quinolin-2-yl]benzamide
CID 67426118
2-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
CID 66269739
2-[[(Z)-2-methyliminohex-3-enyl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 144673212
2-[[(2R)-oxolane-2-carbonyl]amino]-5-(trifluoromethyl)benzoic acid
CID 104855806
2-(morpholine-4-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22268773
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
4-[2-(3,4-dicarboxyphenyl)-1,1,2,2-tetrafluoroethyl]phthalic acid
CID 118000585
6-tert-butyl-2,3-dihydrofuro[2,3-b]pyridine-5-carboxylic acid
CID 83822535
4-[1-(3,4-dicarboxyphenyl)-2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]phthalic acid
CID 141070674

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid (CID 164606157) is 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)OCCC2.
What is the InChIKey of 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is YIJQJNHXKBHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4/c18-17(19,20)10-4-5-11(12(8-10)16(24)25)14(23)21-13-6-3-9-2-1-7-26-15(9)22-13/h3-6,8H,1-2,7H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid?
2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 366.30 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 164606157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).