2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine

C36H54F2N2 — CID 134343737

IUPAC2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine
SMILESC=C(C)/C=C(\C=C(\C)C(C)CC)C(/CCC)=C(\CC(F)F)c1cc(C2CCN(C(=C)CN(C)C)CC2)ccc1C
InChIInChI=1S/C36H54F2N2/c1-11-13-33(32(20-25(3)4)21-28(7)26(5)12-2)35(23-36(37)38)34-22-31(15-14-27(34)6)30-16-18-40(19-17-30)29(8)24-39(9)10/h14-15,20-22,26,30,36H,3,8,11-13,16-19,23-24H2,1-2,4-7,9-10H3/b28-21-,32-20+,35-33+
InChIKeyWGDTUABONYHUIF-BEQOIKQTSA-N
MW552.84 g/mol
LogP9.95
Rot. Bonds14

About 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine

2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine (PubChem CID 134343737) has the molecular formula C36H54F2N2 and a molecular weight of 552.84 g/mol. Its IUPAC name is 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine
PubChem CID134343737
Molecular FormulaC36H54F2N2
Molecular Weight552.84 g/mol
Exact Mass552.43
IUPAC Name2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine
SMILESC=C(C)/C=C(\C=C(\C)C(C)CC)C(/CCC)=C(\CC(F)F)c1cc(C2CCN(C(=C)CN(C)C)CC2)ccc1C
InChIInChI=1S/C36H54F2N2/c1-11-13-33(32(20-25(3)4)21-28(7)26(5)12-2)35(23-36(37)38)34-22-31(15-14-27(34)6)30-16-18-40(19-17-30)29(8)24-39(9)10/h14-15,20-22,26,30,36H,3,8,11-13,16-19,23-24H2,1-2,4-7,9-10H3/b28-21-,32-20+,35-33+
InChIKeyWGDTUABONYHUIF-BEQOIKQTSA-N
XLogP9.95
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine?
The IUPAC name of 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine (CID 134343737) is 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine.
What is the SMILES notation for 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine?
The canonical SMILES for 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine is C=C(C)/C=C(\C=C(\C)C(C)CC)C(/CCC)=C(\CC(F)F)c1cc(C2CCN(C(=C)CN(C)C)CC2)ccc1C.
What is the InChIKey of 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine?
The InChIKey is WGDTUABONYHUIF-BEQOIKQTSA-N. The full InChI is InChI=1S/C36H54F2N2/c1-11-13-33(32(20-25(3)4)21-28(7)26(5)12-2)35(23-36(37)38)34-22-31(15-14-27(34)6)30-16-18-40(19-17-30)29(8)24-39(9)10/h14-15,20-22,26,30,36H,3,8,11-13,16-19,23-24H2,1-2,4-7,9-10H3/b28-21-,32-20+,35-33+.
What are the key properties of 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine?
2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine has a molecular weight of 552.84 g/mol, XLogP of 9.95, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3E,5E,6Z)-1,1-difluoro-7,8-dimethyl-5-(2-methylprop-2-enylidene)-4-propyldeca-3,6-dien-3-yl]-4-methylphenyl]piperidin-1-yl]-N,N-dimethylprop-2-en-1-amine is sourced from PubChem (CID 134343737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).