(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide

C19H29F2NO — CID 167056062

IUPAC(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide
SMILESC/C=C(C)\C=C(C(=O)NC1CCCCC1)/C(=C/CCC)C(F)F
InChIInChI=1S/C19H29F2NO/c1-4-6-12-16(18(20)21)17(13-14(3)5-2)19(23)22-15-10-8-7-9-11-15/h5,12-13,15,18H,4,6-11H2,1-3H3,(H,22,23)/b14-5-,16-12-,17-13+
InChIKeyIBPIQJFUYBAJKG-PYQNVVOUSA-N
MW325.44 g/mol
LogP5.32
Rot. Bonds7

About (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide

(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide (PubChem CID 167056062) has the molecular formula C19H29F2NO and a molecular weight of 325.44 g/mol. Its IUPAC name is (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide.

Molecular Properties

Compound Name(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide
PubChem CID167056062
Molecular FormulaC19H29F2NO
Molecular Weight325.44 g/mol
Exact Mass325.22
IUPAC Name(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide
SMILESC/C=C(C)\C=C(C(=O)NC1CCCCC1)/C(=C/CCC)C(F)F
InChIInChI=1S/C19H29F2NO/c1-4-6-12-16(18(20)21)17(13-14(3)5-2)19(23)22-15-10-8-7-9-11-15/h5,12-13,15,18H,4,6-11H2,1-3H3,(H,22,23)/b14-5-,16-12-,17-13+
InChIKeyIBPIQJFUYBAJKG-PYQNVVOUSA-N
XLogP5.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide?
The IUPAC name of (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide (CID 167056062) is (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide.
What is the SMILES notation for (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide?
The canonical SMILES for (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide is C/C=C(C)\C=C(C(=O)NC1CCCCC1)/C(=C/CCC)C(F)F.
What is the InChIKey of (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide?
The InChIKey is IBPIQJFUYBAJKG-PYQNVVOUSA-N. The full InChI is InChI=1S/C19H29F2NO/c1-4-6-12-16(18(20)21)17(13-14(3)5-2)19(23)22-15-10-8-7-9-11-15/h5,12-13,15,18H,4,6-11H2,1-3H3,(H,22,23)/b14-5-,16-12-,17-13+.
What are the key properties of (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide?
(Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide has a molecular weight of 325.44 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-cyclohexyl-3-(difluoromethyl)-2-[(Z)-2-methylbut-2-enylidene]hept-3-enamide is sourced from PubChem (CID 167056062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).