(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone

C13H15F3N2O — CID 79994422

IUPAC(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
SMILESCC1CC(N)CN(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H15F3N2O/c1-7-2-9(17)6-18(5-7)13(19)8-3-10(14)12(16)11(15)4-8/h3-4,7,9H,2,5-6,17H2,1H3
InChIKeyYHMVNNMEENMYTR-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.91
Rot. Bonds1

About (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone

(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone (PubChem CID 79994422) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
PubChem CID79994422
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
SMILESCC1CC(N)CN(C(=O)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C13H15F3N2O/c1-7-2-9(17)6-18(5-7)13(19)8-3-10(14)12(16)11(15)4-8/h3-4,7,9H,2,5-6,17H2,1H3
InChIKeyYHMVNNMEENMYTR-UHFFFAOYSA-N
XLogP1.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3-amino-5-methylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 79993239
(3-amino-5-methylpiperidin-1-yl)-(2,3-difluorophenyl)methanone
CID 79993492
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119564732
(3-amino-5-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79994551
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736
(3-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 55158690
(3-amino-5-methylpiperidin-1-yl)-(3-fluoro-4-pyridinyl)methanone
CID 79994306
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 79993755
(3-methylpiperazin-1-yl)-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119580698
(3-amino-5-methylpiperidin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 166245161
(4-amino-3,5-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 63185506

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone (CID 79994422) is (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone is CC1CC(N)CN(C(=O)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone?
The InChIKey is YHMVNNMEENMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-7-2-9(17)6-18(5-7)13(19)8-3-10(14)12(16)11(15)4-8/h3-4,7,9H,2,5-6,17H2,1H3.
What are the key properties of (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone?
(3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone has a molecular weight of 272.27 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-methylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 79994422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).