(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

C14H23F3N2O — CID 104930316

IUPAC(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-10(2)7-11(9-18)8-13(20)19-5-3-12(4-6-19)14(15,16)17/h3,10-11H,4-9,18H2,1-2H3/t11-/m0/s1
InChIKeyXCWWGDSWSZBVPX-NSHDSACASA-N
MW292.34 g/mol
LogP2.72
Rot. Bonds5

About (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 104930316) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID104930316
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)C[C@H](CN)CC(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O/c1-10(2)7-11(9-18)8-13(20)19-5-3-12(4-6-19)14(15,16)17/h3,10-11H,4-9,18H2,1-2H3/t11-/m0/s1
InChIKeyXCWWGDSWSZBVPX-NSHDSACASA-N
XLogP2.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.72
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 (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 104930316) is (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CC(C)C[C@H](CN)CC(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is XCWWGDSWSZBVPX-NSHDSACASA-N. The full InChI is InChI=1S/C14H23F3N2O/c1-10(2)7-11(9-18)8-13(20)19-5-3-12(4-6-19)14(15,16)17/h3,10-11H,4-9,18H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
(3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 292.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 104930316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).