(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene

C15H21F3N2O2 — CID 57180950

IUPAC2,2,2-trifluoro-N-[(1S,6S)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-en-1-yl]acetamide
SMILESCC1CCN(CC1)C(=O)[C@H]2CC=CC[C@@H]2NC(=O)C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-10-6-8-20(9-7-10)13(21)11-4-2-3-5-12(11)19-14(22)15(16,17)18/h2-3,10-12H,4-9H2,1H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyYEAORYOMDOHALZ-RYUDHWBXSA-N
MW318.33 g/mol
LogP3.20
Rot. Bonds2

About (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene

(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene (PubChem CID 57180950) has the molecular formula C15H21F3N2O2 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S,6S)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-en-1-yl]acetamide.

Molecular Properties

Compound Name(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene
PubChem CID57180950
Molecular FormulaC15H21F3N2O2
Molecular Weight318.33 g/mol
Exact Mass318.16
IUPAC Name2,2,2-trifluoro-N-[(1S,6S)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-en-1-yl]acetamide
SMILESCC1CCN(CC1)C(=O)[C@H]2CC=CC[C@@H]2NC(=O)C(F)(F)F
InChIInChI=1S/C15H21F3N2O2/c1-10-6-8-20(9-7-10)13(21)11-4-2-3-5-12(11)19-14(22)15(16,17)18/h2-3,10-12H,4-9H2,1H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyYEAORYOMDOHALZ-RYUDHWBXSA-N
XLogP3.20
TPSA49.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity454

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(trifluoromethyl)-2,3,4a,7,8,8a-hexahydro-1H-quinazolin-4-one
CID 69930600
(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
CID 70870290
(3R)-N-cyclopropyl-N-[2-[6-[methyl(2,2,2-trifluoroethyl)amino]cyclohexa-2,4-dien-1-yl]prop-2-enyl]piperidine-3-carboxamide
CID 89131519
3-[[(E)-2,2-difluoropent-3-enyl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 171492766
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
CID 51080879
N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 71866672
1-N-(cyclohex-3-en-1-ylmethyl)-3-N-(2,2,2-trifluoroethyl)piperidine-1,3-dicarboxamide
CID 71868457
1-(cyclohex-3-ene-1-carbonyl)-N-ethyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 71998431
Cyclohex-3-en-1-yl-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methanone
CID 72104401
(4-Aminocyclopent-2-en-1-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 79207068
(4-Aminocyclopent-2-en-1-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 79210873
Cyclohex-3-en-1-yl(2-(trifluoromethyl)piperidin-1-yl)methanone
CID 92092356

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene?
The IUPAC name of (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene (CID 57180950) is 2,2,2-trifluoro-N-[(1S,6S)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-en-1-yl]acetamide.
What is the SMILES notation for (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene?
The canonical SMILES for (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene is CC1CCN(CC1)C(=O)[C@H]2CC=CC[C@@H]2NC(=O)C(F)(F)F.
What is the InChIKey of (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene?
The InChIKey is YEAORYOMDOHALZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H21F3N2O2/c1-10-6-8-20(9-7-10)13(21)11-4-2-3-5-12(11)19-14(22)15(16,17)18/h2-3,10-12H,4-9H2,1H3,(H,19,22)/t11-,12-/m0/s1.
What are the key properties of (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene?
(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene has a molecular weight of 318.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene is sourced from PubChem (CID 57180950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).