3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine

C29H36F4N2O — CID 143245897

IUPAC3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine
SMILESCCC1CC(CN(C)C2=CC(=O)CC2)CC(c2ccc(F)cc2)C1.NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28FNO.C8H8F3N/c1-3-15-10-16(14-23(2)20-8-9-21(24)13-20)12-18(11-15)17-4-6-19(22)7-5-17;9-8(10,11)7-3-1-2-6(4-7)5-12/h4-7,13,15-16,18H,3,8-12,14H2,1-2H3;1-4H,5,12H2
InChIKeyFJMRDMCEBBZNGH-UHFFFAOYSA-N
MW504.61 g/mol
LogP7.08
Rot. Bonds6

About 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine

3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 143245897) has the molecular formula C29H36F4N2O and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine
PubChem CID143245897
Molecular FormulaC29H36F4N2O
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC Name3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine
SMILESCCC1CC(CN(C)C2=CC(=O)CC2)CC(c2ccc(F)cc2)C1.NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H28FNO.C8H8F3N/c1-3-15-10-16(14-23(2)20-8-9-21(24)13-20)12-18(11-15)17-4-6-19(22)7-5-17;9-8(10,11)7-3-1-2-6(4-7)5-12/h4-7,13,15-16,18H,3,8-12,14H2,1-2H3;1-4H,5,12H2
InChIKeyFJMRDMCEBBZNGH-UHFFFAOYSA-N
XLogP7.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine (CID 143245897) is 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine is CCC1CC(CN(C)C2=CC(=O)CC2)CC(c2ccc(F)cc2)C1.NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is FJMRDMCEBBZNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO.C8H8F3N/c1-3-15-10-16(14-23(2)20-8-9-21(24)13-20)12-18(11-15)17-4-6-19(22)7-5-17;9-8(10,11)7-3-1-2-6(4-7)5-12/h4-7,13,15-16,18H,3,8-12,14H2,1-2H3;1-4H,5,12H2.
What are the key properties of 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine?
3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 504.61 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethyl-5-(4-fluorophenyl)cyclohexyl]methyl-methylamino]cyclopent-2-en-1-one;[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 143245897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).