6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide

C20H17F6N3O3 — CID 21252792

IUPAC6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide
SMILESCCOC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C20H17F6N3O3/c1-2-31-16-11-29(18(30)27-15-8-6-13(7-9-15)19(21,22)23)28-17(32-16)12-4-3-5-14(10-12)20(24,25)26/h3-10,16H,2,11H2,1H3,(H,27,30)
InChIKeyNZTVOZPQCIAMHY-UHFFFAOYSA-N
MW461.36 g/mol
LogP5.31
Rot. Bonds4

About 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide

6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide (PubChem CID 21252792) has the molecular formula C20H17F6N3O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide.

Molecular Properties

Compound Name6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide
PubChem CID21252792
Molecular FormulaC20H17F6N3O3
Molecular Weight461.36 g/mol
Exact Mass461.12
IUPAC Name6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide
SMILESCCOC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C20H17F6N3O3/c1-2-31-16-11-29(18(30)27-15-8-6-13(7-9-15)19(21,22)23)28-17(32-16)12-4-3-5-14(10-12)20(24,25)26/h3-10,16H,2,11H2,1H3,(H,27,30)
InChIKeyNZTVOZPQCIAMHY-UHFFFAOYSA-N
XLogP5.31
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.36
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,4-N-dimethyl-5-phenyl-2-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2,4-dicarboxamide
CID 19852523
ethyl 1-[[4-[3-(trifluoromethyl)phenyl]phenyl]carbamoyl]piperidine-3-carboxylate
CID 71086529
5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
5-(4-propoxyphenyl)-4-(propylamino)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980999
4-[5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 24718661
5-(4-chlorophenyl)-4-(6-methoxy-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18987639
4-[(E)-[5-oxo-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-ylidene]methyl]-N-phenylpiperazine-1-carboxamide
CID 70158547
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054
N-[4-(trifluoromethyl)phenyl]-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboxamide
CID 23359467
N-[4-[3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1030255
(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682537

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide?
The IUPAC name of 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide (CID 21252792) is 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide.
What is the SMILES notation for 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide?
The canonical SMILES for 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide is CCOC1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)N=C(c2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide?
The InChIKey is NZTVOZPQCIAMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O3/c1-2-31-16-11-29(18(30)27-15-8-6-13(7-9-15)19(21,22)23)28-17(32-16)12-4-3-5-14(10-12)20(24,25)26/h3-10,16H,2,11H2,1H3,(H,27,30).
What are the key properties of 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide?
6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide has a molecular weight of 461.36 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3,4-oxadiazine-4-carboxamide is sourced from PubChem (CID 21252792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).