2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

C33H40F3NO3 — CID 150803920

IUPAC2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)c2ccccc12
InChIInChI=1S/C33H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-14-26-19-20-27(30-16-13-12-15-29(26)30)24-37(31(38)32(39)40)23-25-17-21-28(22-18-25)33(34,35)36/h12-13,15-22H,2-11,14,23-24H2,1H3,(H,39,40)
InChIKeyKGLNGFQFIRYMOO-UHFFFAOYSA-N
MW555.68 g/mol
LogP8.94
Rot. Bonds15

About 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid

2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (PubChem CID 150803920) has the molecular formula C33H40F3NO3 and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
PubChem CID150803920
Molecular FormulaC33H40F3NO3
Molecular Weight555.68 g/mol
Exact Mass555.30
IUPAC Name2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
SMILESCCCCCCCCCCCCc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)c2ccccc12
InChIInChI=1S/C33H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-14-26-19-20-27(30-16-13-12-15-29(26)30)24-37(31(38)32(39)40)23-25-17-21-28(22-18-25)33(34,35)36/h12-13,15-22H,2-11,14,23-24H2,1H3,(H,39,40)
InChIKeyKGLNGFQFIRYMOO-UHFFFAOYSA-N
XLogP8.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 58.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid (CID 150803920) is 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is CCCCCCCCCCCCc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
The InChIKey is KGLNGFQFIRYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3NO3/c1-2-3-4-5-6-7-8-9-10-11-14-26-19-20-27(30-16-13-12-15-29(26)30)24-37(31(38)32(39)40)23-25-17-21-28(22-18-25)33(34,35)36/h12-13,15-22H,2-11,14,23-24H2,1H3,(H,39,40).
What are the key properties of 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid?
2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid has a molecular weight of 555.68 g/mol, XLogP of 8.94, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodecylnaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 150803920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).