(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide

C21H23F5N2O — CID 144603619

IUPAC(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide
SMILESC=C/C=C(\C(=C)C)C(=O)NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1
InChIInChI=1S/C21H23F5N2O/c1-4-5-16(14(2)3)18(29)28-13-19(8-10-20(22,23)11-9-19)15-6-7-17(27-12-15)21(24,25)26/h4-7,12H,1-2,8-11,13H2,3H3,(H,28,29)/b16-5+
InChIKeyALFHLTYOKSVQSP-FZSIALSZSA-N
MW414.42 g/mol
LogP5.35
Rot. Bonds6

About (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide

(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide (PubChem CID 144603619) has the molecular formula C21H23F5N2O and a molecular weight of 414.42 g/mol. Its IUPAC name is (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide
PubChem CID144603619
Molecular FormulaC21H23F5N2O
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide
SMILESC=C/C=C(\C(=C)C)C(=O)NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1
InChIInChI=1S/C21H23F5N2O/c1-4-5-16(14(2)3)18(29)28-13-19(8-10-20(22,23)11-9-19)15-6-7-17(27-12-15)21(24,25)26/h4-7,12H,1-2,8-11,13H2,3H3,(H,28,29)/b16-5+
InChIKeyALFHLTYOKSVQSP-FZSIALSZSA-N
XLogP5.35
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide?
The IUPAC name of (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide (CID 144603619) is (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide?
The canonical SMILES for (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide is C=C/C=C(\C(=C)C)C(=O)NCC1(c2ccc(C(F)(F)F)nc2)CCC(F)(F)CC1.
What is the InChIKey of (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide?
The InChIKey is ALFHLTYOKSVQSP-FZSIALSZSA-N. The full InChI is InChI=1S/C21H23F5N2O/c1-4-5-16(14(2)3)18(29)28-13-19(8-10-20(22,23)11-9-19)15-6-7-17(27-12-15)21(24,25)26/h4-7,12H,1-2,8-11,13H2,3H3,(H,28,29)/b16-5+.
What are the key properties of (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide?
(2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide has a molecular weight of 414.42 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-2-prop-1-en-2-ylpenta-2,4-dienamide is sourced from PubChem (CID 144603619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).