3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

C30H32F3NO3 — CID 24872547

IUPAC3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)c2ccc3cc(C4CCCCC4)ccc3c2)cc1
InChIInChI=1S/C30H32F3NO3/c31-30(32,33)16-14-27(21-6-8-22(9-7-21)29(37)34-17-15-28(35)36)26-13-12-24-18-23(10-11-25(24)19-26)20-4-2-1-3-5-20/h6-13,18-20,27H,1-5,14-17H2,(H,34,37)(H,35,36)
InChIKeyGVSLLQWPBQLLJN-UHFFFAOYSA-N
MW511.58 g/mol
LogP7.57
Rot. Bonds9

About 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (PubChem CID 24872547) has the molecular formula C30H32F3NO3 and a molecular weight of 511.58 g/mol. Its IUPAC name is 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
PubChem CID24872547
Molecular FormulaC30H32F3NO3
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)c2ccc3cc(C4CCCCC4)ccc3c2)cc1
InChIInChI=1S/C30H32F3NO3/c31-30(32,33)16-14-27(21-6-8-22(9-7-21)29(37)34-17-15-28(35)36)26-13-12-24-18-23(10-11-25(24)19-26)20-4-2-1-3-5-20/h6-13,18-20,27H,1-5,14-17H2,(H,34,37)(H,35,36)
InChIKeyGVSLLQWPBQLLJN-UHFFFAOYSA-N
XLogP7.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
3-[[4-[2-(4-cyclohexylphenyl)-3-(1-naphthalen-2-ylethylamino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742243
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014
4-cyclohexyl-N-(2,2,2-trifluoroethyl)benzamide
CID 8900200
3-[[4-[(4-cyclohexylphenyl)-[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502146
3-[[4-[1-[6-propylsulfanyl-5-(trifluoromethyl)naphthalen-2-yl]butyl]benzoyl]amino]propanoic acid
CID 24872199
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[(E)-2-(4-cyclohexylphenyl)-4-(4-cyclopentylphenyl)-4-oxobut-2-enoyl]benzoyl]amino]propanoic acid
CID 87416951
3-[[4-[1-(4-cyclohexylphenyl)-4-(3,4-dichlorophenyl)-1,4-dioxobutan-2-yl]benzoyl]amino]propanoic acid;ethane
CID 142910973
3-[[4-[(4-cyclohexylphenyl)-[(3-iodophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid (CID 24872547) is 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)c2ccc3cc(C4CCCCC4)ccc3c2)cc1.
What is the InChIKey of 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
The InChIKey is GVSLLQWPBQLLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO3/c31-30(32,33)16-14-27(21-6-8-22(9-7-21)29(37)34-17-15-28(35)36)26-13-12-24-18-23(10-11-25(24)19-26)20-4-2-1-3-5-20/h6-13,18-20,27H,1-5,14-17H2,(H,34,37)(H,35,36).
What are the key properties of 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid has a molecular weight of 511.58 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24872547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).