4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid

C29H29FN2O3 — CID 161057927

IUPAC4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
SMILESC#CCN(CC(C)C)c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C29H29FN2O3/c1-5-14-32(18-19(2)3)27-13-10-22(25-17-23(30)11-12-24(25)29(34)35)16-26(27)31-28(33)15-21-8-6-20(4)7-9-21/h1,6-13,16-17,19H,14-15,18H2,2-4H3,(H,31,33)(H,34,35)
InChIKeyUCZQWAMIPGWCPD-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.78
Rot. Bonds9

About 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid

4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid (PubChem CID 161057927) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
PubChem CID161057927
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
SMILESC#CCN(CC(C)C)c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Cc1ccc(C)cc1
InChIInChI=1S/C29H29FN2O3/c1-5-14-32(18-19(2)3)27-13-10-22(25-17-23(30)11-12-24(25)29(34)35)16-26(27)31-28(33)15-21-8-6-20(4)7-9-21/h1,6-13,16-17,19H,14-15,18H2,2-4H3,(H,31,33)(H,34,35)
InChIKeyUCZQWAMIPGWCPD-UHFFFAOYSA-N
XLogP5.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
CID 142383536
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121474490
2-[1-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropyl]acetic acid
CID 158975465
2-[4-[bis(2-methylpropyl)amino]-3-[[2-(6-cyano-3-pyridinyl)acetyl]amino]phenyl]-5-chlorobenzoic acid
CID 157274294
2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid
CID 159008911
N-[3-[2-[bis(2-methylpropyl)amino]phenyl]phenyl]-2-(4-methylphenyl)acetamide
CID 174963232
N-[5-fluoro-2-[methyl(methylsulfonyl)amino]phenyl]-2-(4-methylphenyl)acetamide
CID 113093104
N-[2-[bis(2-methylpropyl)amino]-5-bromo-3-fluorophenyl]-2-(4-methylphenyl)acetamide
CID 157118961
N-[2-[bis(2-methylpropyl)amino]-5-[2-(hydroxymethyl)cyclopropyl]phenyl]-2-(4-methylphenyl)acetamide
CID 134447892
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid (CID 161057927) is 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid is C#CCN(CC(C)C)c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Cc1ccc(C)cc1.
What is the InChIKey of 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid?
The InChIKey is UCZQWAMIPGWCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-5-14-32(18-19(2)3)27-13-10-22(25-17-23(30)11-12-24(25)29(34)35)16-26(27)31-28(33)15-21-8-6-20(4)7-9-21/h1,6-13,16-17,19H,14-15,18H2,2-4H3,(H,31,33)(H,34,35).
What are the key properties of 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid?
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid has a molecular weight of 472.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 161057927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).