(3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide

C27H39F3N2O — CID 166078178

IUPAC(3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide
SMILESC=C/C(=C\C(F)=C/C)C(C(=O)NC1CCC(F)(F)CC1)N(CC)C(=C)/C=C\C(=C)C(C)(C)C
InChIInChI=1S/C27H39F3N2O/c1-9-21(18-22(28)10-2)24(25(33)31-23-14-16-27(29,30)17-15-23)32(11-3)20(5)13-12-19(4)26(6,7)8/h9-10,12-13,18,23-24H,1,4-5,11,14-17H2,2-3,6-8H3,(H,31,33)/b13-12-,21-18+,22-10+
InChIKeyBYVIMUKCZIVQOI-ZARQBTEZSA-N
MW464.62 g/mol
LogP7.03
Rot. Bonds10

About (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide

(3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide (PubChem CID 166078178) has the molecular formula C27H39F3N2O and a molecular weight of 464.62 g/mol. Its IUPAC name is (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide.

Molecular Properties

Compound Name(3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide
PubChem CID166078178
Molecular FormulaC27H39F3N2O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name(3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide
SMILESC=C/C(=C\C(F)=C/C)C(C(=O)NC1CCC(F)(F)CC1)N(CC)C(=C)/C=C\C(=C)C(C)(C)C
InChIInChI=1S/C27H39F3N2O/c1-9-21(18-22(28)10-2)24(25(33)31-23-14-16-27(29,30)17-15-23)32(11-3)20(5)13-12-19(4)26(6,7)8/h9-10,12-13,18,23-24H,1,4-5,11,14-17H2,2-3,6-8H3,(H,31,33)/b13-12-,21-18+,22-10+
InChIKeyBYVIMUKCZIVQOI-ZARQBTEZSA-N
XLogP7.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide?
The IUPAC name of (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide (CID 166078178) is (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide.
What is the SMILES notation for (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide?
The canonical SMILES for (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide is C=C/C(=C\C(F)=C/C)C(C(=O)NC1CCC(F)(F)CC1)N(CC)C(=C)/C=C\C(=C)C(C)(C)C.
What is the InChIKey of (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide?
The InChIKey is BYVIMUKCZIVQOI-ZARQBTEZSA-N. The full InChI is InChI=1S/C27H39F3N2O/c1-9-21(18-22(28)10-2)24(25(33)31-23-14-16-27(29,30)17-15-23)32(11-3)20(5)13-12-19(4)26(6,7)8/h9-10,12-13,18,23-24H,1,4-5,11,14-17H2,2-3,6-8H3,(H,31,33)/b13-12-,21-18+,22-10+.
What are the key properties of (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide?
(3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide has a molecular weight of 464.62 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N-(4,4-difluorocyclohexyl)-2-[[(3Z)-6,6-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-ethylamino]-3-ethenyl-5-fluorohepta-3,5-dienamide is sourced from PubChem (CID 166078178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).