(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide

C18H23F3N2O — CID 166078180

IUPAC(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
SMILESC#C/C(=C\C(F)=C/C)C(NCC=C)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C18H23F3N2O/c1-4-11-22-16(13(5-2)12-14(19)6-3)17(24)23-15-7-9-18(20,21)10-8-15/h2,4,6,12,15-16,22H,1,7-11H2,3H3,(H,23,24)/b13-12+,14-6+
InChIKeyLXFAWKFCOSJMOU-XVLZVBEUSA-N
MW340.39 g/mol
LogP3.26
Rot. Bonds7

About (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide

(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide (PubChem CID 166078180) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
PubChem CID166078180
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide
SMILESC#C/C(=C\C(F)=C/C)C(NCC=C)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C18H23F3N2O/c1-4-11-22-16(13(5-2)12-14(19)6-3)17(24)23-15-7-9-18(20,21)10-8-15/h2,4,6,12,15-16,22H,1,7-11H2,3H3,(H,23,24)/b13-12+,14-6+
InChIKeyLXFAWKFCOSJMOU-XVLZVBEUSA-N
XLogP3.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
The IUPAC name of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide (CID 166078180) is (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide is C#C/C(=C\C(F)=C/C)C(NCC=C)C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
The InChIKey is LXFAWKFCOSJMOU-XVLZVBEUSA-N. The full InChI is InChI=1S/C18H23F3N2O/c1-4-11-22-16(13(5-2)12-14(19)6-3)17(24)23-15-7-9-18(20,21)10-8-15/h2,4,6,12,15-16,22H,1,7-11H2,3H3,(H,23,24)/b13-12+,14-6+.
What are the key properties of (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide?
(3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide has a molecular weight of 340.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(4,4-difluorocyclohexyl)-3-ethynyl-5-fluoro-2-(prop-2-enylamino)hepta-3,5-dienamide is sourced from PubChem (CID 166078180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).