2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C28H30F3NO3 — CID 10195704

IUPAC2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(Cc1ccc(C#CCCCC2CCCCC2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)25-17-15-24(16-18-25)20-32(26(33)27(34)35)19-23-13-11-22(12-14-23)10-6-2-5-9-21-7-3-1-4-8-21/h11-18,21H,1-5,7-9,19-20H2,(H,34,35)
InChIKeyKLWCGMGMTZTCTP-UHFFFAOYSA-N
MW485.55 g/mol
LogP6.42
Rot. Bonds7

About 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 10195704) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID10195704
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N(Cc1ccc(C#CCCCC2CCCCC2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H30F3NO3/c29-28(30,31)25-17-15-24(16-18-25)20-32(26(33)27(34)35)19-23-13-11-22(12-14-23)10-6-2-5-9-21-7-3-1-4-8-21/h11-18,21H,1-5,7-9,19-20H2,(H,34,35)
InChIKeyKLWCGMGMTZTCTP-UHFFFAOYSA-N
XLogP6.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[2-(4-Hexylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10129523
Oxamic Acid/Ester, 32
CID 16112032
2-(N-benzyl-2,2,2-trifluoroacetamido)acetic acid
CID 1797327
2-[[4-(11-Fluoroundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67140738
Oxo{{4-[(4-propylphenyl)ethynyl]benzyl}[4-(trifluoromethyl)benzyl]amino}acetic acid
CID 10288817
2-[[4-(11-Methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-Dodec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16040813
2-[(4-Dodec-1-ynylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041181
2-[(4-Dec-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoacetic acid
CID 16041353
2-[(4-Dec-1-ynylphenyl)methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 16041354
2-[(4-Dodecylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041356
2-[[4-[2-(4-Octylphenyl)ethynyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 16041358

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 10195704) is 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is O=C(O)C(=O)N(Cc1ccc(C#CCCCC2CCCCC2)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is KLWCGMGMTZTCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO3/c29-28(30,31)25-17-15-24(16-18-25)20-32(26(33)27(34)35)19-23-13-11-22(12-14-23)10-6-2-5-9-21-7-3-1-4-8-21/h11-18,21H,1-5,7-9,19-20H2,(H,34,35).
What are the key properties of 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 485.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(5-cyclohexylpent-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10195704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).