3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid

C30H27F3N2O4 — CID 123302696

IUPAC3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid
SMILESCNC(=O)c1cc(OCCNC(C)c2cccc3ccccc23)cc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H27F3N2O4/c1-18(26-9-5-7-19-6-3-4-8-27(19)26)35-10-11-39-25-16-21(12-22(17-25)28(36)34-2)20-13-23(29(37)38)15-24(14-20)30(31,32)33/h3-9,12-18,35H,10-11H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyFQZHDCNDCUBBTB-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.31
Rot. Bonds9

About 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid

3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 123302696) has the molecular formula C30H27F3N2O4 and a molecular weight of 536.55 g/mol. Its IUPAC name is 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid
PubChem CID123302696
Molecular FormulaC30H27F3N2O4
Molecular Weight536.55 g/mol
Exact Mass536.19
IUPAC Name3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid
SMILESCNC(=O)c1cc(OCCNC(C)c2cccc3ccccc23)cc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C30H27F3N2O4/c1-18(26-9-5-7-19-6-3-4-8-27(19)26)35-10-11-39-25-16-21(12-22(17-25)28(36)34-2)20-13-23(29(37)38)15-24(14-20)30(31,32)33/h3-9,12-18,35H,10-11H2,1-2H3,(H,34,36)(H,37,38)
InChIKeyFQZHDCNDCUBBTB-UHFFFAOYSA-N
XLogP6.31
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(trifluoromethyl)phenyl]-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]benzoic acid
CID 123612555
5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid
CID 123763594
3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 50993016
3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
CID 123854166
6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid
CID 123178794
N-(3-hydroxy-3-naphthalen-1-ylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 121110209
3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 123951870
1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone
CID 144950027
2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
CID 123375715
[3-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propyl] sulfate
CID 163493521
N-[(4-methylphenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516678
3-butoxy-5-(trifluoromethyl)benzoic acid
CID 118349151

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid (CID 123302696) is 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid is CNC(=O)c1cc(OCCNC(C)c2cccc3ccccc23)cc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is FQZHDCNDCUBBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N2O4/c1-18(26-9-5-7-19-6-3-4-8-27(19)26)35-10-11-39-25-16-21(12-22(17-25)28(36)34-2)20-13-23(29(37)38)15-24(14-20)30(31,32)33/h3-9,12-18,35H,10-11H2,1-2H3,(H,34,36)(H,37,38).
What are the key properties of 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid?
3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 536.55 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 123302696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).