(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile

C24H40FN3 — CID 167297729

IUPAC(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CC(CC)(CC)N(CC2CC(C)(F)C2)C1
InChIInChI=1S/C24H40FN3/c1-7-10-11-22(27-6)20(15-26)21-17-28(16-19-13-23(5,25)14-19)24(8-2,9-3)12-18(21)4/h19,27H,7-14,16-17H2,1-6H3/b22-20+
InChIKeyYHIDMEZQSMCMNI-LSDHQDQOSA-N
MW389.60 g/mol
LogP5.89
Rot. Bonds9

About (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile

(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile (PubChem CID 167297729) has the molecular formula C24H40FN3 and a molecular weight of 389.60 g/mol. Its IUPAC name is (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
PubChem CID167297729
Molecular FormulaC24H40FN3
Molecular Weight389.60 g/mol
Exact Mass389.32
IUPAC Name(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile
SMILESCCCC/C(NC)=C(/C#N)C1=C(C)CC(CC)(CC)N(CC2CC(C)(F)C2)C1
InChIInChI=1S/C24H40FN3/c1-7-10-11-22(27-6)20(15-26)21-17-28(16-19-13-23(5,25)14-19)24(8-2,9-3)12-18(21)4/h19,27H,7-14,16-17H2,1-6H3/b22-20+
InChIKeyYHIDMEZQSMCMNI-LSDHQDQOSA-N
XLogP5.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.60
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
The IUPAC name of (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile (CID 167297729) is (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
The canonical SMILES for (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile is CCCC/C(NC)=C(/C#N)C1=C(C)CC(CC)(CC)N(CC2CC(C)(F)C2)C1.
What is the InChIKey of (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
The InChIKey is YHIDMEZQSMCMNI-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H40FN3/c1-7-10-11-22(27-6)20(15-26)21-17-28(16-19-13-23(5,25)14-19)24(8-2,9-3)12-18(21)4/h19,27H,7-14,16-17H2,1-6H3/b22-20+.
What are the key properties of (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile?
(Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile has a molecular weight of 389.60 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[6,6-diethyl-1-[(3-fluoro-3-methylcyclobutyl)methyl]-4-methyl-2,5-dihydropyridin-3-yl]-3-(methylamino)hept-2-enenitrile is sourced from PubChem (CID 167297729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).