3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid

C28H19F3N2O4 — CID 170405611

IUPAC3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(C#Cc3cc(C(=O)O)cc(C(F)(F)F)c3)cn2)c2ccccc2c1O
InChIInChI=1S/C28H19F3N2O4/c1-33(2)26(35)23-14-22(20-5-3-4-6-21(20)25(23)34)24-10-9-16(15-32-24)7-8-17-11-18(27(36)37)13-19(12-17)28(29,30)31/h3-6,9-15,34H,1-2H3,(H,36,37)
InChIKeyJCWDBXRBXNDZSF-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.43
Rot. Bonds3

About 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid

3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 170405611) has the molecular formula C28H19F3N2O4 and a molecular weight of 504.46 g/mol. Its IUPAC name is 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid
PubChem CID170405611
Molecular FormulaC28H19F3N2O4
Molecular Weight504.46 g/mol
Exact Mass504.13
IUPAC Name3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid
SMILESCN(C)C(=O)c1cc(-c2ccc(C#Cc3cc(C(=O)O)cc(C(F)(F)F)c3)cn2)c2ccccc2c1O
InChIInChI=1S/C28H19F3N2O4/c1-33(2)26(35)23-14-22(20-5-3-4-6-21(20)25(23)34)24-10-9-16(15-32-24)7-8-17-11-18(27(36)37)13-19(12-17)28(29,30)31/h3-6,9-15,34H,1-2H3,(H,36,37)
InChIKeyJCWDBXRBXNDZSF-UHFFFAOYSA-N
XLogP5.43
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid (CID 170405611) is 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid is CN(C)C(=O)c1cc(-c2ccc(C#Cc3cc(C(=O)O)cc(C(F)(F)F)c3)cn2)c2ccccc2c1O.
What is the InChIKey of 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is JCWDBXRBXNDZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O4/c1-33(2)26(35)23-14-22(20-5-3-4-6-21(20)25(23)34)24-10-9-16(15-32-24)7-8-17-11-18(27(36)37)13-19(12-17)28(29,30)31/h3-6,9-15,34H,1-2H3,(H,36,37).
What are the key properties of 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid?
3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 504.46 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]ethynyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170405611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).