2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid

C24H21ClF3NO4 — CID 141145298

IUPAC2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H21ClF3NO4/c1-3-23(2,22(31)32)29-21(30)19-13-20(25)17-7-5-4-6-16(17)18(19)12-14-8-10-15(11-9-14)33-24(26,27)28/h4-11,13H,3,12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCTTOTELTRGOHNJ-UHFFFAOYSA-N
MW479.88 g/mol
LogP5.97
Rot. Bonds7

About 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid

2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (PubChem CID 141145298) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
PubChem CID141145298
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Name2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C24H21ClF3NO4/c1-3-23(2,22(31)32)29-21(30)19-13-20(25)17-7-5-4-6-16(17)18(19)12-14-8-10-15(11-9-14)33-24(26,27)28/h4-11,13H,3,12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCTTOTELTRGOHNJ-UHFFFAOYSA-N
XLogP5.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid with MolForge

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Related Compounds

2-[[1-[bis(fluorosulfanyl)-[2,3,4-tris(fluorosulfanyl)phenyl]methoxy]-4-chloronaphthalene-2-carbonyl]amino]-2-methylbutanoic acid
CID 87114999
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11648395
(2S)-2-[(4-amino-5-chloro-2-ethoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416082
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
2-chloro-N-[1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 18165007
2-[(1-bromonaphthalene-2-carbonyl)amino]-2-methylbutanoic acid
CID 174546235
2-[[4-chloro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 23132876
(2S)-2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylbutanoic acid
CID 142416073
2-methyl-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]pentanoic acid
CID 119192267
2-[(3,5-dichloro-2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 79792974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid (CID 141145298) is 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cc(Cl)c2ccccc2c1Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
The InChIKey is CTTOTELTRGOHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-3-23(2,22(31)32)29-21(30)19-13-20(25)17-7-5-4-6-16(17)18(19)12-14-8-10-15(11-9-14)33-24(26,27)28/h4-11,13H,3,12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid?
2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid has a molecular weight of 479.88 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-1-[[4-(trifluoromethoxy)phenyl]methyl]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 141145298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).