3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid

C26H27F3N4O3 — CID 56835116

IUPAC3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC2=NC(c3ccc(C(F)(F)F)cc3)N=C2)C2CCCC2)cc1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)20-11-9-18(10-12-20)24-31-15-21(33-24)32-23(16-3-1-2-4-16)17-5-7-19(8-6-17)25(36)30-14-13-22(34)35/h5-12,15-16,23-24H,1-4,13-14H2,(H,30,36)(H,32,33)(H,34,35)
InChIKeyOHJMLGFNDCBERD-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.91
Rot. Bonds8

About 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid

3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 56835116) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID56835116
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(NC2=NC(c3ccc(C(F)(F)F)cc3)N=C2)C2CCCC2)cc1
InChIInChI=1S/C26H27F3N4O3/c27-26(28,29)20-11-9-18(10-12-20)24-31-15-21(33-24)32-23(16-3-1-2-4-16)17-5-7-19(8-6-17)25(36)30-14-13-22(34)35/h5-12,15-16,23-24H,1-4,13-14H2,(H,30,36)(H,32,33)(H,34,35)
InChIKeyOHJMLGFNDCBERD-UHFFFAOYSA-N
XLogP4.91
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[cyclohexyl-[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529431
3-[[4-[(4-cyclohexylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502054
3-[[4-[(4-cyclohexylphenyl)-[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 20636991
3-[[4-[1-(6-cyclohexylnaphthalen-2-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 24872547
4-[[4-[cyclohexyl(hydroxy)methyl]benzoyl]amino]butanoic acid
CID 174507866
3-[[4-[[2-chloro-1-(4-cyclohexylphenyl)-2-oxoethyl]amino]benzoyl]amino]propanoic acid
CID 91074681
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
3-[[4-[(4-tert-butylcyclohexyl)-(2-thiophen-2-ylethylcarbamoylamino)methyl]benzoyl]amino]propanoic acid
CID 22502343
3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 58352975
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
3-[[4-[(4-tert-butylcyclohexyl)-[(4-propan-2-ylphenyl)carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22501917
methyl 3-[[6-[(2S)-2-cyclopentyl-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethyl]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[(2R)-2-cyclopentyl-2-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethyl]pyridine-3-carbonyl]amino]propanoate
CID 159991561

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid (CID 56835116) is 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(NC2=NC(c3ccc(C(F)(F)F)cc3)N=C2)C2CCCC2)cc1.
What is the InChIKey of 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is OHJMLGFNDCBERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c27-26(28,29)20-11-9-18(10-12-20)24-31-15-21(33-24)32-23(16-3-1-2-4-16)17-5-7-19(8-6-17)25(36)30-14-13-22(34)35/h5-12,15-16,23-24H,1-4,13-14H2,(H,30,36)(H,32,33)(H,34,35).
What are the key properties of 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 500.52 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[cyclopentyl-[[2-[4-(trifluoromethyl)phenyl]-2H-imidazol-4-yl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 56835116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).