(5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide

C25H30F3NO4 — CID 16725178

IUPAC(5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide
SMILESC/C=C1\COC(C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C1CCCCC1
InChIInChI=1S/C25H30F3NO4/c1-4-18-16-33-24(25(26,27)28,14-20(18)13-17-9-6-5-7-10-17)23(30)29-15-19-11-8-12-21(31-2)22(19)32-3/h4,8,11-14H,5-7,9-10,15-16H2,1-3H3,(H,29,30)/b18-4+
InChIKeyKVCWZYOHMMYGLO-JJPRUIFNSA-N
MW465.51 g/mol
LogP5.41
Rot. Bonds6

About (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide

(5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide (PubChem CID 16725178) has the molecular formula C25H30F3NO4 and a molecular weight of 465.51 g/mol. Its IUPAC name is (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide.

Molecular Properties

Compound Name(5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide
PubChem CID16725178
Molecular FormulaC25H30F3NO4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name(5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide
SMILESC/C=C1\COC(C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C1CCCCC1
InChIInChI=1S/C25H30F3NO4/c1-4-18-16-33-24(25(26,27)28,14-20(18)13-17-9-6-5-7-10-17)23(30)29-15-19-11-8-12-21(31-2)22(19)32-3/h4,8,11-14H,5-7,9-10,15-16H2,1-3H3,(H,29,30)/b18-4+
InChIKeyKVCWZYOHMMYGLO-JJPRUIFNSA-N
XLogP5.41
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide?
The IUPAC name of (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide (CID 16725178) is (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide.
What is the SMILES notation for (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide?
The canonical SMILES for (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide is C/C=C1\COC(C(=O)NCc2cccc(OC)c2OC)(C(F)(F)F)C=C1C=C1CCCCC1.
What is the InChIKey of (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide?
The InChIKey is KVCWZYOHMMYGLO-JJPRUIFNSA-N. The full InChI is InChI=1S/C25H30F3NO4/c1-4-18-16-33-24(25(26,27)28,14-20(18)13-17-9-6-5-7-10-17)23(30)29-15-19-11-8-12-21(31-2)22(19)32-3/h4,8,11-14H,5-7,9-10,15-16H2,1-3H3,(H,29,30)/b18-4+.
What are the key properties of (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide?
(5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-(cyclohexylidenemethyl)-N-[(2,3-dimethoxyphenyl)methyl]-5-ethylidene-2-(trifluoromethyl)pyran-2-carboxamide is sourced from PubChem (CID 16725178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).