dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate

C19H17F3N2O5 — CID 3282636

IUPACdimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)NCc2ccc(C(F)(F)F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H17F3N2O5/c1-28-16(25)12-7-13(17(26)29-2)9-15(8-12)24-18(27)23-10-11-3-5-14(6-4-11)19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyKRJDYZHPDPAGHW-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.60
Rot. Bonds5

About dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 3282636) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
PubChem CID3282636
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Namedimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)NCc2ccc(C(F)(F)F)cc2)cc(C(=O)OC)c1
InChIInChI=1S/C19H17F3N2O5/c1-28-16(25)12-7-13(17(26)29-2)9-15(8-12)24-18(27)23-10-11-3-5-14(6-4-11)19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyKRJDYZHPDPAGHW-UHFFFAOYSA-N
XLogP3.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
methyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoylamino]benzoate
CID 3591060
1-(3-fluoro-4-hydroxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 69011236
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 130274641
methyl 4-[[(4-methoxyphenyl)carbamoylamino]methyl]benzoate
CID 34667949
1-(2,4-dimethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3822404
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 3809649
1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate (CID 3282636) is dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)NCc2ccc(C(F)(F)F)cc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate?
The InChIKey is KRJDYZHPDPAGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-28-16(25)12-7-13(17(26)29-2)9-15(8-12)24-18(27)23-10-11-3-5-14(6-4-11)19(20,21)22/h3-9H,10H2,1-2H3,(H2,23,24,27).
What are the key properties of dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 410.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3282636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).