3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

C31H38F3N3O5 — CID 22502054

IUPAC3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C3CCCCC3)CC2)cc1
InChIInChI=1S/C31H38F3N3O5/c32-31(33,34)42-26-16-14-25(15-17-26)36-30(41)37-28(22-8-6-21(7-9-22)20-4-2-1-3-5-20)23-10-12-24(13-11-23)29(40)35-19-18-27(38)39/h10-17,20-22,28H,1-9,18-19H2,(H,35,40)(H,38,39)(H2,36,37,41)
InChIKeyIHHYQYYKMUILGF-UHFFFAOYSA-N
MW589.66 g/mol
LogP7.04
Rot. Bonds10

About 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid

3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502054) has the molecular formula C31H38F3N3O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502054
Molecular FormulaC31H38F3N3O5
Molecular Weight589.66 g/mol
Exact Mass589.28
IUPAC Name3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C3CCCCC3)CC2)cc1
InChIInChI=1S/C31H38F3N3O5/c32-31(33,34)42-26-16-14-25(15-17-26)36-30(41)37-28(22-8-6-21(7-9-22)20-4-2-1-3-5-20)23-10-12-24(13-11-23)29(40)35-19-18-27(38)39/h10-17,20-22,28H,1-9,18-19H2,(H,35,40)(H,38,39)(H2,36,37,41)
InChIKeyIHHYQYYKMUILGF-UHFFFAOYSA-N
XLogP7.04
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502092
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
4-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 22501760
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
3-[[4-[(4-tert-butylcyclohexyl)-[(3,4-difluorophenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502089
3-[[4-[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501837
3-[[5-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonyl]amino]propanoic acid
CID 11952036
3-[[4-[(4-cyclohexylphenyl)-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20637014
3-[[4-[2-(4-cyclohexylphenyl)-3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
CID 20742246
3-[[4-[[2-(2,3-dihydro-1H-inden-5-yl)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 91091601
4-(propan-2-ylcarbamoylamino)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 55852205

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22502054) is 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCC(C3CCCCC3)CC2)cc1.
What is the InChIKey of 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is IHHYQYYKMUILGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O5/c32-31(33,34)42-26-16-14-25(15-17-26)36-30(41)37-28(22-8-6-21(7-9-22)20-4-2-1-3-5-20)23-10-12-24(13-11-23)29(40)35-19-18-27(38)39/h10-17,20-22,28H,1-9,18-19H2,(H,35,40)(H,38,39)(H2,36,37,41).
What are the key properties of 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 589.66 g/mol, XLogP of 7.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).