3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

C30H36F4N2O4 — CID 20742121

IUPAC3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H36F4N2O4/c1-29(2,3)21-10-8-19(9-11-21)25(28(40)36-24-16-22(30(32,33)34)15-23(31)17-24)14-18-4-6-20(7-5-18)27(39)35-13-12-26(37)38/h4-7,15-17,19,21,25H,8-14H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeyVZCQRJQWLFRLPU-UHFFFAOYSA-N
MW564.62 g/mol
LogP6.70
Rot. Bonds9

About 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742121) has the molecular formula C30H36F4N2O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742121
Molecular FormulaC30H36F4N2O4
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H36F4N2O4/c1-29(2,3)21-10-8-19(9-11-21)25(28(40)36-24-16-22(30(32,33)34)15-23(31)17-24)14-18-4-6-20(7-5-18)27(39)35-13-12-26(37)38/h4-7,15-17,19,21,25H,8-14H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
InChIKeyVZCQRJQWLFRLPU-UHFFFAOYSA-N
XLogP6.70
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[3-thiophen-3-yl-5-(trifluoromethyl)anilino]propyl]benzoyl]amino]propanoic acid
CID 20742345
3-[[4-[3-[4-butoxy-3-(trifluoromethyl)anilino]-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742232
3-[[5-[2-(4-tert-butylcyclohexyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]pyridine-2-carbonyl]amino]propanoic acid
CID 20742447
3-[[4-[[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-[4-(1-iodo-2-methylpropan-2-yl)cyclohexyl]amino]methyl]benzoyl]amino]propanoic acid
CID 154532665
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
methyl 4-[3-(4-bromoanilino)-2-(4-tert-butylcyclohexyl)-3-oxopropyl]benzoate
CID 67486134
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58353564
3-[[4-[2-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propyl]benzoyl]amino]propanoic acid
CID 11852647
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526554

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742121) is 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC(C(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is VZCQRJQWLFRLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N2O4/c1-29(2,3)21-10-8-19(9-11-21)25(28(40)36-24-16-22(30(32,33)34)15-23(31)17-24)14-18-4-6-20(7-5-18)27(39)35-13-12-26(37)38/h4-7,15-17,19,21,25H,8-14H2,1-3H3,(H,35,39)(H,36,40)(H,37,38).
What are the key properties of 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 564.62 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-tert-butylcyclohexyl)-3-[3-fluoro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).