ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate

C20H16F3N3O2 — CID 129010753

IUPACethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c1-2-28-18(27)15-7-3-5-13(11-15)14-6-4-8-16(12-14)25-19-24-10-9-17(26-19)20(21,22)23/h3-12H,2H2,1H3,(H,24,25,26)
InChIKeyCJWCPXYMVKNQNC-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.08
Rot. Bonds5

About ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate

ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate (PubChem CID 129010753) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
PubChem CID129010753
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Nameethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C20H16F3N3O2/c1-2-28-18(27)15-7-3-5-13(11-15)14-6-4-8-16(12-14)25-19-24-10-9-17(26-19)20(21,22)23/h3-12H,2H2,1H3,(H,24,25,26)
InChIKeyCJWCPXYMVKNQNC-UHFFFAOYSA-N
XLogP5.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[Pyrimidin-5-ylmethyl(2,2,2-trifluoroethylsulfonyl)amino]phenyl]methyl benzoate
CID 11525556
(16E)-19-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 16739949
Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate
CID 17748019
Ethyl 3-[(4,6-dimethyl-2-pyrimidinyl)amino]benzoate
CID 734456
Ethyl 2,4-diphenyl-5-pyrimidinecarboxylate
CID 1487223
Propyl 3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzoate
CID 1563678
Ethyl 3-(4-quinazolinylamino)benzoate hydrochloride
CID 2790607
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid hexyl ester
CID 10672927
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid butyl ester
CID 10695662
3-[(2-Chloro-4-trifluoromethyl-pyrimidine-5-carbonyl)-amino]-5-trifluoromethyl-benzoic acid ethyl ester
CID 11797436
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate (CID 129010753) is ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
The InChIKey is CJWCPXYMVKNQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-2-28-18(27)15-7-3-5-13(11-15)14-6-4-8-16(12-14)25-19-24-10-9-17(26-19)20(21,22)23/h3-12H,2H2,1H3,(H,24,25,26).
What are the key properties of ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate?
ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate has a molecular weight of 387.36 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoate is sourced from PubChem (CID 129010753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).