trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate

C36H46F6N2O4 — CID 152675141

IUPACtrifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(CN(C(=O)C(=O)OC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C2CCCC2)cc1
InChIInChI=1S/C36H46F6N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-31(45)43-30-23-17-26(18-24-30)25-44(33(46)34(47)48-36(40,41)42)32(27-14-12-13-15-27)28-19-21-29(22-20-28)35(37,38)39/h17-24,27,32H,2-16,25H2,1H3,(H,43,45)
InChIKeyZMJGKBYUABIKKM-UHFFFAOYSA-N
MW684.76 g/mol
LogP10.28
Rot. Bonds17

About trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate

trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate (PubChem CID 152675141) has the molecular formula C36H46F6N2O4 and a molecular weight of 684.76 g/mol. Its IUPAC name is trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nametrifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate
PubChem CID152675141
Molecular FormulaC36H46F6N2O4
Molecular Weight684.76 g/mol
Exact Mass684.34
IUPAC Nametrifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(CN(C(=O)C(=O)OC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C2CCCC2)cc1
InChIInChI=1S/C36H46F6N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-31(45)43-30-23-17-26(18-24-30)25-44(33(46)34(47)48-36(40,41)42)32(27-14-12-13-15-27)28-19-21-29(22-20-28)35(37,38)39/h17-24,27,32H,2-16,25H2,1H3,(H,43,45)
InChIKeyZMJGKBYUABIKKM-UHFFFAOYSA-N
XLogP10.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.76
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate with MolForge

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Related Compounds

2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10196571
3-(cyclopentylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 109013721
ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
CID 141074425
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
(5Z,8Z,11Z,14Z)-N-[4-(trifluoromethyl)phenyl]icosa-5,8,11,14-tetraenamide
CID 130441271
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
4-cyclohexyl-N-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]butanamide
CID 154663741
N-[4-(cyclohexylamino)phenyl]pentanamide
CID 112980712

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate (CID 152675141) is trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate is CCCCCCCCCCCCC(=O)Nc1ccc(CN(C(=O)C(=O)OC(F)(F)F)C(c2ccc(C(F)(F)F)cc2)C2CCCC2)cc1.
What is the InChIKey of trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is ZMJGKBYUABIKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F6N2O4/c1-2-3-4-5-6-7-8-9-10-11-16-31(45)43-30-23-17-26(18-24-30)25-44(33(46)34(47)48-36(40,41)42)32(27-14-12-13-15-27)28-19-21-29(22-20-28)35(37,38)39/h17-24,27,32H,2-16,25H2,1H3,(H,43,45).
What are the key properties of trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate?
trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 684.76 g/mol, XLogP of 10.28, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-[[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-[[4-(tridecanoylamino)phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 152675141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).