2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C23H18F5NO4 — CID 11539989

IUPAC2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(F)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C23H18F5NO4/c1-22(2,21(31)32)29-20(30)16-10-18(25)14-5-3-4-6-15(14)19(16)33-11-12-7-8-13(9-17(12)24)23(26,27)28/h3-10H,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNRRLKCUJHLDYML-UHFFFAOYSA-N
MW467.39 g/mol
LogP5.31
Rot. Bonds6

About 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 11539989) has the molecular formula C23H18F5NO4 and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID11539989
Molecular FormulaC23H18F5NO4
Molecular Weight467.39 g/mol
Exact Mass467.12
IUPAC Name2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1cc(F)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O
InChIInChI=1S/C23H18F5NO4/c1-22(2,21(31)32)29-20(30)16-10-18(25)14-5-3-4-6-15(14)19(16)33-11-12-7-8-13(9-17(12)24)23(26,27)28/h3-10H,11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyNRRLKCUJHLDYML-UHFFFAOYSA-N
XLogP5.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

YAP/TAZ inhibitor-3
CID 155214091
4'-Butoxy-3'-[4-(trifluoromethyl)-2-fluorobenzoylaminomethyl]-2-methyl-4-biphenylcarboxylic acid
CID 46880009
3-[(2R)-2-borono-2-[(2-ethoxynaphthalene-1-carbonyl)amino]ethyl]benzoic acid
CID 71562533
4-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880010
3-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880011
5-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-2-methylbenzoic acid
CID 46880012
3-[4-Butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-4-methylbenzoic acid
CID 46880049
4-[(1S)-1-[[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]ethyl]benzoic acid
CID 57392712
4-[1-[[2-(Trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
CID 57396195
4-[1-[[3-(Trifluoromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-10-carbonyl]amino]cyclopropyl]benzoic acid
CID 57399661
2-Benzamido-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768270
1-[[1-(4-Phenylbutan-2-yloxy)naphthalene-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 24768854

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 11539989) is 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1cc(F)c2ccccc2c1OCc1ccc(C(F)(F)F)cc1F)C(=O)O.
What is the InChIKey of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is NRRLKCUJHLDYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5NO4/c1-22(2,21(31)32)29-20(30)16-10-18(25)14-5-3-4-6-15(14)19(16)33-11-12-7-8-13(9-17(12)24)23(26,27)28/h3-10H,11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 467.39 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11539989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).