1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C24H30F3N3O2 — CID 144718869

IUPAC1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(/C(=N\C)C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)=C(C)C1
InChIInChI=1S/C24H30F3N3O2/c1-4-21(31)30-14-11-18(16(2)15-30)22(28-3)23(32)29-12-9-17(10-13-29)19-7-5-6-8-20(19)24(25,26)27/h5-8,17H,4,9-15H2,1-3H3/b28-22+
InChIKeySPYLRSWYWFUIRV-XAYXJRQQSA-N
MW449.52 g/mol
LogP4.44
Rot. Bonds4

About 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 144718869) has the molecular formula C24H30F3N3O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID144718869
Molecular FormulaC24H30F3N3O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(/C(=N\C)C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)=C(C)C1
InChIInChI=1S/C24H30F3N3O2/c1-4-21(31)30-14-11-18(16(2)15-30)22(28-3)23(32)29-12-9-17(10-13-29)19-7-5-6-8-20(19)24(25,26)27/h5-8,17H,4,9-15H2,1-3H3/b28-22+
InChIKeySPYLRSWYWFUIRV-XAYXJRQQSA-N
XLogP4.44
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 144718869) is 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CCC(=O)N1CCC(/C(=N\C)C(=O)N2CCC(c3ccccc3C(F)(F)F)CC2)=C(C)C1.
What is the InChIKey of 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is SPYLRSWYWFUIRV-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H30F3N3O2/c1-4-21(31)30-14-11-18(16(2)15-30)22(28-3)23(32)29-12-9-17(10-13-29)19-7-5-6-8-20(19)24(25,26)27/h5-8,17H,4,9-15H2,1-3H3/b28-22+.
What are the key properties of 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 449.52 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-4-[N-methyl-C-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 144718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).