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

C30H37F3N4O6 — CID 22502092

IUPAC3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCN(CC)C(=O)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C30H37F3N4O6/c1-3-37(4-2)28(41)22-11-7-20(8-12-22)26(19-5-9-21(10-6-19)27(40)34-18-17-25(38)39)36-29(42)35-23-13-15-24(16-14-23)43-30(31,32)33/h5-6,9-10,13-16,20,22,26H,3-4,7-8,11-12,17-18H2,1-2H3,(H,34,40)(H,38,39)(H2,35,36,42)
InChIKeyHEFPAJWAKSFCMT-UHFFFAOYSA-N
MW606.64 g/mol
LogP5.33
Rot. Bonds12

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

3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 22502092) has the molecular formula C30H37F3N4O6 and a molecular weight of 606.64 g/mol. Its IUPAC name is 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID22502092
Molecular FormulaC30H37F3N4O6
Molecular Weight606.64 g/mol
Exact Mass606.27
IUPAC Name3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
SMILESCCN(CC)C(=O)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1
InChIInChI=1S/C30H37F3N4O6/c1-3-37(4-2)28(41)22-11-7-20(8-12-22)26(19-5-9-21(10-6-19)27(40)34-18-17-25(38)39)36-29(42)35-23-13-15-24(16-14-23)43-30(31,32)33/h5-6,9-10,13-16,20,22,26H,3-4,7-8,11-12,17-18H2,1-2H3,(H,34,40)(H,38,39)(H2,35,36,42)
InChIKeyHEFPAJWAKSFCMT-UHFFFAOYSA-N
XLogP5.33
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
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-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-[[4-[[(3,4-dimethylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 18347005
3-[[4-[1-[(4-butylphenyl)carbamoylamino]-2-[2-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
CID 68908807
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[(E)-3-(4-tert-butylanilino)-3-oxo-2-[4-(trifluoromethoxy)phenyl]prop-1-enyl]benzoyl]amino]propanoic acid
CID 23508844
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid (CID 22502092) is 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is CCN(CC)C(=O)C1CCC(C(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NCCC(=O)O)cc2)CC1.
What is the InChIKey of 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is HEFPAJWAKSFCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O6/c1-3-37(4-2)28(41)22-11-7-20(8-12-22)26(19-5-9-21(10-6-19)27(40)34-18-17-25(38)39)36-29(42)35-23-13-15-24(16-14-23)43-30(31,32)33/h5-6,9-10,13-16,20,22,26H,3-4,7-8,11-12,17-18H2,1-2H3,(H,34,40)(H,38,39)(H2,35,36,42).
What are the key properties of 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 606.64 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(diethylcarbamoyl)cyclohexyl]-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22502092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).