4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid

C27H25F4NO4 — CID 46880009

IUPAC4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyNXGSOYKUJRXNDI-UHFFFAOYSA-N
MW503.49 g/mol
LogP6.63
Rot. Bonds9

About 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid

4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid (PubChem CID 46880009) has the molecular formula C27H25F4NO4 and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid
PubChem CID46880009
Molecular FormulaC27H25F4NO4
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid
SMILESCCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyNXGSOYKUJRXNDI-UHFFFAOYSA-N
XLogP6.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid with MolForge

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Related Compounds

Am-211
CID 44158492
Adomeglivant
CID 91933867
Krp-101
CID 9825046
2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-
CID 122566
YAP/TAZ inhibitor-3
CID 155214091
Cbobnea
CID 9957516
(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
(2s)-2-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}benzyl)butanoic Acid
CID 25243830
(2r)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50925432
(2s)-2-Benzyl-3-(4-Propoxy-3-{[({4-[(3s,5s,7s)-Tricyclo[3.3.1.1~3,7~]dec-1-Yl]phenyl}carbonyl)amino]methyl}phenyl)propanoic Acid
CID 50994601
3-[4-(3,5-Dimethylphenoxy)-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10028427

Frequently Asked Questions

What is the IUPAC name of 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid (CID 46880009) is 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid is CCCCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid?
The InChIKey is NXGSOYKUJRXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4NO4/c1-3-4-11-36-24-10-6-17(21-8-5-18(26(34)35)12-16(21)2)13-19(24)15-32-25(33)22-9-7-20(14-23(22)28)27(29,30)31/h5-10,12-14H,3-4,11,15H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid?
4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid has a molecular weight of 503.49 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-butoxy-3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 46880009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).