2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C31H41F3N2O4 — CID 10311985

IUPAC2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCN(C)C(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H41F3N2O4/c1-3-4-5-6-7-8-9-10-11-12-21-35(2)28(37)26-17-13-24(14-18-26)22-36(29(38)30(39)40)23-25-15-19-27(20-16-25)31(32,33)34/h13-20H,3-12,21-23H2,1-2H3,(H,39,40)
InChIKeyRVXZFUGODRYVKN-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.31
Rot. Bonds16

About 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 10311985) has the molecular formula C31H41F3N2O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID10311985
Molecular FormulaC31H41F3N2O4
Molecular Weight562.67 g/mol
Exact Mass562.30
IUPAC Name2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCN(C)C(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)cc1
InChIInChI=1S/C31H41F3N2O4/c1-3-4-5-6-7-8-9-10-11-12-21-35(2)28(37)26-17-13-24(14-18-26)22-36(29(38)30(39)40)23-25-15-19-27(20-16-25)31(32,33)34/h13-20H,3-12,21-23H2,1-2H3,(H,39,40)
InChIKeyRVXZFUGODRYVKN-UHFFFAOYSA-N
XLogP7.31
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 10311985) is 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCN(C)C(=O)c1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is RVXZFUGODRYVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N2O4/c1-3-4-5-6-7-8-9-10-11-12-21-35(2)28(37)26-17-13-24(14-18-26)22-36(29(38)30(39)40)23-25-15-19-27(20-16-25)31(32,33)34/h13-20H,3-12,21-23H2,1-2H3,(H,39,40).
What are the key properties of 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 562.67 g/mol, XLogP of 7.31, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[dodecyl(methyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10311985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).