3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one

C15H16F6N2O — CID 123663470

IUPAC3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCC1C(C2=C(F)C=CC(F)=C(F)C2)CC(N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C15H16F6N2O/c1-7-8(9-4-12(18)11(17)3-2-10(9)16)5-13(22)14(24)23(7)6-15(19,20)21/h2-3,7-8,13H,4-6,22H2,1H3
InChIKeyNVDJJXSZWLHVLQ-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.45
Rot. Bonds2

About 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 123663470) has the molecular formula C15H16F6N2O and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID123663470
Molecular FormulaC15H16F6N2O
Molecular Weight354.29 g/mol
Exact Mass354.12
IUPAC Name3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCC1C(C2=C(F)C=CC(F)=C(F)C2)CC(N)C(=O)N1CC(F)(F)F
InChIInChI=1S/C15H16F6N2O/c1-7-8(9-4-12(18)11(17)3-2-10(9)16)5-13(22)14(24)23(7)6-15(19,20)21/h2-3,7-8,13H,4-6,22H2,1H3
InChIKeyNVDJJXSZWLHVLQ-UHFFFAOYSA-N
XLogP3.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Amino-5-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-propylpiperidin-2-one
CID 123549785
3-Amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 124022450
(3S,5S)-3-amino-5-[(3E,5Z)-3-fluorohepta-1,3,5-trien-2-yl]-1-(2-methylpropyl)piperidin-2-one
CID 126545846
(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)piperidin-2-one
CID 134491125
(3S,5S,6R)-3-amino-6-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 134491133
(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-[(3E,5Z)-4-fluoro-3-methylhepta-1,3,5-trien-2-yl]-6-methyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 139483887
(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-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 123663470) is 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is CC1C(C2=C(F)C=CC(F)=C(F)C2)CC(N)C(=O)N1CC(F)(F)F.
What is the InChIKey of 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is NVDJJXSZWLHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6N2O/c1-7-8(9-4-12(18)11(17)3-2-10(9)16)5-13(22)14(24)23(7)6-15(19,20)21/h2-3,7-8,13H,4-6,22H2,1H3.
What are the key properties of 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 354.29 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-5-(2,5,6-trifluorocyclohepta-1,3,5-trien-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 123663470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).