(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide

C20H24FN3O — CID 108851974

IUPAC(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C20H24FN3O/c1-19(2)8-17-9-20(3,12-19)13-24(17)11-14(10-22)18(25)23-16-6-4-15(21)5-7-16/h4-7,11,17H,8-9,12-13H2,1-3H3,(H,23,25)/b14-11-
InChIKeyBINCEWPWPCBEDT-KAMYIIQDSA-N
MW341.43 g/mol
LogP4.07
Rot. Bonds3

About (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide

(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide (PubChem CID 108851974) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
PubChem CID108851974
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C20H24FN3O/c1-19(2)8-17-9-20(3,12-19)13-24(17)11-14(10-22)18(25)23-16-6-4-15(21)5-7-16/h4-7,11,17H,8-9,12-13H2,1-3H3,(H,23,25)/b14-11-
InChIKeyBINCEWPWPCBEDT-KAMYIIQDSA-N
XLogP4.07
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
CID 108852342
(Z)-2-cyano-N-(2-methylpropyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide
CID 108833030
3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid
CID 108817766
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
CID 108852001
(1S,5S)-1,3,3-trimethyl-N-[4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]amino]phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 98089225
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(4-fluorophenyl)prop-2-enamide
CID 108852059
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108827245
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(E)-2-cyano-N-(4-fluorophenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 7515380
N-(3-fluorophenyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 108893974
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide (CID 108851974) is (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide is CC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
The InChIKey is BINCEWPWPCBEDT-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-19(2)8-17-9-20(3,12-19)13-24(17)11-14(10-22)18(25)23-16-6-4-15(21)5-7-16/h4-7,11,17H,8-9,12-13H2,1-3H3,(H,23,25)/b14-11-.
What are the key properties of (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide?
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide has a molecular weight of 341.43 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-fluorophenyl)-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enamide is sourced from PubChem (CID 108851974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).