1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone

C22H37F3N2O — CID 143541439

IUPAC1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCC(C)CCC1=CC(C)(CNC2CCN(C(=O)C(F)(F)F)CC2)CC(C)C1
InChIInChI=1S/C22H37F3N2O/c1-5-16(2)6-7-18-12-17(3)13-21(4,14-18)15-26-19-8-10-27(11-9-19)20(28)22(23,24)25/h14,16-17,19,26H,5-13,15H2,1-4H3
InChIKeyWSJRAXQRZNHHMD-UHFFFAOYSA-N
MW402.55 g/mol
LogP5.32
Rot. Bonds7

About 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 143541439) has the molecular formula C22H37F3N2O and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID143541439
Molecular FormulaC22H37F3N2O
Molecular Weight402.55 g/mol
Exact Mass402.29
IUPAC Name1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCCC(C)CCC1=CC(C)(CNC2CCN(C(=O)C(F)(F)F)CC2)CC(C)C1
InChIInChI=1S/C22H37F3N2O/c1-5-16(2)6-7-18-12-17(3)13-21(4,14-18)15-26-19-8-10-27(11-9-19)20(28)22(23,24)25/h14,16-17,19,26H,5-13,15H2,1-4H3
InChIKeyWSJRAXQRZNHHMD-UHFFFAOYSA-N
XLogP5.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 143541439) is 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone is CCC(C)CCC1=CC(C)(CNC2CCN(C(=O)C(F)(F)F)CC2)CC(C)C1.
What is the InChIKey of 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is WSJRAXQRZNHHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3N2O/c1-5-16(2)6-7-18-12-17(3)13-21(4,14-18)15-26-19-8-10-27(11-9-19)20(28)22(23,24)25/h14,16-17,19,26H,5-13,15H2,1-4H3.
What are the key properties of 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 402.55 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1,5-dimethyl-3-(3-methylpentyl)cyclohex-2-en-1-yl]methylamino]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 143541439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).