(Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine

C30H37ClF4N2O — CID 143763165

IUPAC(Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine
SMILESC/C(Cl)=C(\C)C(=O)N1CCC(c2ccccc2F)CC1.C=CC(=C\NC)/C(/C=C(/C(=C)C)C(F)(F)F)=C/C
InChIInChI=1S/C16H19ClFNO.C14H18F3N/c1-11(12(2)17)16(20)19-9-7-13(8-10-19)14-5-3-4-6-15(14)18;1-6-11(12(7-2)9-18-5)8-13(10(3)4)14(15,16)17/h3-6,13H,7-10H2,1-2H3;6-9,18H,2-3H2,1,4-5H3/b12-11-;11-6-,12-9+,13-8+
InChIKeyBWOCJJHFKRVNEM-BTQPSKCMSA-N
MW553.08 g/mol
LogP8.35
Rot. Bonds7

About (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine

(Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine (PubChem CID 143763165) has the molecular formula C30H37ClF4N2O and a molecular weight of 553.08 g/mol. Its IUPAC name is (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name(Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine
PubChem CID143763165
Molecular FormulaC30H37ClF4N2O
Molecular Weight553.08 g/mol
Exact Mass552.25
IUPAC Name(Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine
SMILESC/C(Cl)=C(\C)C(=O)N1CCC(c2ccccc2F)CC1.C=CC(=C\NC)/C(/C=C(/C(=C)C)C(F)(F)F)=C/C
InChIInChI=1S/C16H19ClFNO.C14H18F3N/c1-11(12(2)17)16(20)19-9-7-13(8-10-19)14-5-3-4-6-15(14)18;1-6-11(12(7-2)9-18-5)8-13(10(3)4)14(15,16)17/h3-6,13H,7-10H2,1-2H3;6-9,18H,2-3H2,1,4-5H3/b12-11-;11-6-,12-9+,13-8+
InChIKeyBWOCJJHFKRVNEM-BTQPSKCMSA-N
XLogP8.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-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 (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine?
The IUPAC name of (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine (CID 143763165) is (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine.
What is the SMILES notation for (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine?
The canonical SMILES for (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine is C/C(Cl)=C(\C)C(=O)N1CCC(c2ccccc2F)CC1.C=CC(=C\NC)/C(/C=C(/C(=C)C)C(F)(F)F)=C/C.
What is the InChIKey of (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine?
The InChIKey is BWOCJJHFKRVNEM-BTQPSKCMSA-N. The full InChI is InChI=1S/C16H19ClFNO.C14H18F3N/c1-11(12(2)17)16(20)19-9-7-13(8-10-19)14-5-3-4-6-15(14)18;1-6-11(12(7-2)9-18-5)8-13(10(3)4)14(15,16)17/h3-6,13H,7-10H2,1-2H3;6-9,18H,2-3H2,1,4-5H3/b12-11-;11-6-,12-9+,13-8+.
What are the key properties of (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine?
(Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine has a molecular weight of 553.08 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-1-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylbut-2-en-1-one;(1E,3E,4E)-2-ethenyl-3-ethylidene-N,6-dimethyl-5-(trifluoromethyl)hepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143763165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).