2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid

C26H23F3N2O4 — CID 46890328

IUPAC2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)23-9-6-19(14-30-23)18-5-8-22(21(13-18)25(34)35)31-24(33)10-2-15-1-3-17-12-20(32)7-4-16(17)11-15/h1,3-4,6-7,9,11-12,14,18,32H,2,5,8,10,13H2,(H,31,33)(H,34,35)
InChIKeyRRXLYHOECPJXGO-UHFFFAOYSA-N
MW484.47 g/mol
LogP5.31
Rot. Bonds6

About 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid

2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid (PubChem CID 46890328) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid
PubChem CID46890328
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C26H23F3N2O4/c27-26(28,29)23-9-6-19(14-30-23)18-5-8-22(21(13-18)25(34)35)31-24(33)10-2-15-1-3-17-12-20(32)7-4-16(17)11-15/h1,3-4,6-7,9,11-12,14,18,32H,2,5,8,10,13H2,(H,31,33)(H,34,35)
InChIKeyRRXLYHOECPJXGO-UHFFFAOYSA-N
XLogP5.31
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid (CID 46890328) is 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid is O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CC(c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid?
The InChIKey is RRXLYHOECPJXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c27-26(28,29)23-9-6-19(14-30-23)18-5-8-22(21(13-18)25(34)35)31-24(33)10-2-15-1-3-17-12-20(32)7-4-16(17)11-15/h1,3-4,6-7,9,11-12,14,18,32H,2,5,8,10,13H2,(H,31,33)(H,34,35).
What are the key properties of 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid?
2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid has a molecular weight of 484.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxynaphthalen-2-yl)propanoylamino]-5-[6-(trifluoromethyl)-3-pyridinyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 46890328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).