(3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C13H19F3N2O — CID 107068654

IUPAC(3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1CCCNC1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O/c1-9-3-2-6-17-11(9)12(19)18-7-4-10(5-8-18)13(14,15)16/h4,9,11,17H,2-3,5-8H2,1H3
InChIKeyGRESTZYBGQGPGE-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.10
Rot. Bonds1

About (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 107068654) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID107068654
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name(3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1CCCNC1C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O/c1-9-3-2-6-17-11(9)12(19)18-7-4-10(5-8-18)13(14,15)16/h4,9,11,17H,2-3,5-8H2,1H3
InChIKeyGRESTZYBGQGPGE-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene
CID 57180950
(2R)-1-[4-(4,5-difluorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-2-(3-methylbutylamino)butan-1-one
CID 58457839
2-cyclopentyl-N-[(2R)-1-[4-(4,5-difluorocyclohex-3-en-1-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 58458002
3-Amino-5-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-propylpiperidin-2-one
CID 123549785
(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one
CID 126545846
N-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 130216442
(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-[(3Z,5E)-3,4,6-trifluorohepta-1,3,5-trien-2-yl]piperidin-2-one
CID 139483884
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(3,3,3-trifluoropropyl)piperidin-2-one
CID 139483890
(3S,5S)-3-amino-5-[(3Z,5Z)-3,4-difluorohepta-1,3,5-trien-2-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139483931
2-cyclohexyl-N-methyl-2-piperazin-1-yl-N-[(3Z)-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)hexa-3,5-dienyl]acetamide
CID 141973052
(3S,5S,6R)-3-amino-6-methyl-5-(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 144380762
(3S,5S,6R)-3-amino-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 149390426

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 107068654) is (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1CCCNC1C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is GRESTZYBGQGPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-9-3-2-6-17-11(9)12(19)18-7-4-10(5-8-18)13(14,15)16/h4,9,11,17H,2-3,5-8H2,1H3.
What are the key properties of (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
(3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 276.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 107068654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).