2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C31H39F3N2O4 — CID 10196571

IUPAC2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCC/C=C/CCCCCCCC(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(37)35-27-20-16-25(17-21-27)23-36(29(38)30(39)40)22-24-14-18-26(19-15-24)31(32,33)34/h5-6,14-21H,2-4,7-13,22-23H2,1H3,(H,35,37)(H,39,40)/b6-5+
InChIKeyJASARRWCYBHOSN-AATRIKPKSA-N
MW560.66 g/mol
LogP7.73
Rot. Bonds16

About 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 10196571) has the molecular formula C31H39F3N2O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID10196571
Molecular FormulaC31H39F3N2O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCCCC/C=C/CCCCCCCC(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(37)35-27-20-16-25(17-21-27)23-36(29(38)30(39)40)22-24-14-18-26(19-15-24)31(32,33)34/h5-6,14-21H,2-4,7-13,22-23H2,1H3,(H,35,37)(H,39,40)/b6-5+
InChIKeyJASARRWCYBHOSN-AATRIKPKSA-N
XLogP7.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
(5Z,8Z,11Z,14Z)-N-[4-(trifluoromethyl)phenyl]icosa-5,8,11,14-tetraenamide
CID 130441271
2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 159476304
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
CID 141074425
2-[[4-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 10196571) is 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CCCC/C=C/CCCCCCCC(=O)Nc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is JASARRWCYBHOSN-AATRIKPKSA-N. The full InChI is InChI=1S/C31H39F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-28(37)35-27-20-16-25(17-21-27)23-36(29(38)30(39)40)22-24-14-18-26(19-15-24)31(32,33)34/h5-6,14-21H,2-4,7-13,22-23H2,1H3,(H,35,37)(H,39,40)/b6-5+.
What are the key properties of 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 560.66 g/mol, XLogP of 7.73, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 10196571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).