2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid

C21H19F6NO4 — CID 155933873

IUPAC2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1ccc(C(=O)NC(C(=O)O)c2ccc(C(F)(F)F)cc2CCCC(F)(F)F)cc1
InChIInChI=1S/C21H19F6NO4/c1-32-15-7-4-12(5-8-15)18(29)28-17(19(30)31)16-9-6-14(21(25,26)27)11-13(16)3-2-10-20(22,23)24/h4-9,11,17H,2-3,10H2,1H3,(H,28,29)(H,30,31)
InChIKeyLBEUHAUZORNHBE-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.15
Rot. Bonds8

About 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid

2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 155933873) has the molecular formula C21H19F6NO4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID155933873
Molecular FormulaC21H19F6NO4
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESCOc1ccc(C(=O)NC(C(=O)O)c2ccc(C(F)(F)F)cc2CCCC(F)(F)F)cc1
InChIInChI=1S/C21H19F6NO4/c1-32-15-7-4-12(5-8-15)18(29)28-17(19(30)31)16-9-6-14(21(25,26)27)11-13(16)3-2-10-20(22,23)24/h4-9,11,17H,2-3,10H2,1H3,(H,28,29)(H,30,31)
InChIKeyLBEUHAUZORNHBE-UHFFFAOYSA-N
XLogP5.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

(2s)-2-{4-Butoxy-3-[({[2-Fluoro-4-(Trifluoromethyl)phenyl]carbonyl}amino)methyl]benzyl}butanoic Acid
CID 16220190
(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
CID 11711595
4-Methyoxybenzoyl-N-glycine
CID 128847
(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
CID 90896292
(2~{S})-2-[(4-hexoxyphenyl)carbonylamino]-3-methyl-butanoic acid
CID 134179072
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]-propanoic acid
CID 11620429
3-[4-[(2,5-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 11752564
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(2-methylphenoxy)methyl]phenyl}propanoic acid
CID 23016737
3-(2-((3-Methyl-1-(4-fluorophenyl)butyl)carbamoyl)-4-phenoxymethylphenyl)propanoic acid
CID 23016797
3-{2-({[1-(3,5-Dimethylphenyl)-3-methylbutyl]amino}-carbonyl)-4-[(3-fluorophenoxy)methyl]phenyl}propanoic acid
CID 23016850
3-[4-[(3,4-Difluorophenoxy)methyl]-2-({[1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 23016869
3-[2-({[1-(3-Fluorophenyl)-3-methylbutyl]amino}carbonyl)-4-(phenoxymethyl)phenyl]propanoic acid
CID 23016874

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid (CID 155933873) is 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid is COc1ccc(C(=O)NC(C(=O)O)c2ccc(C(F)(F)F)cc2CCCC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is LBEUHAUZORNHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO4/c1-32-15-7-4-12(5-8-15)18(29)28-17(19(30)31)16-9-6-14(21(25,26)27)11-13(16)3-2-10-20(22,23)24/h4-9,11,17H,2-3,10H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 463.37 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxybenzoyl)amino]-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 155933873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).