1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one

C16H22ClF3N4O — CID 120818066

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one
SMILESCC1(C)CN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)CCC1N
InChIInChI=1S/C16H22ClF3N4O/c1-15(2)9-24(6-4-12(15)21)13(25)3-5-22-14-11(17)7-10(8-23-14)16(18,19)20/h7-8,12H,3-6,9,21H2,1-2H3,(H,22,23)
InChIKeyNELOPYIGEIBXOH-UHFFFAOYSA-N
MW378.83 g/mol
LogP3.14
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one

1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one (PubChem CID 120818066) has the molecular formula C16H22ClF3N4O and a molecular weight of 378.83 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one
PubChem CID120818066
Molecular FormulaC16H22ClF3N4O
Molecular Weight378.83 g/mol
Exact Mass378.14
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one
SMILESCC1(C)CN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)CCC1N
InChIInChI=1S/C16H22ClF3N4O/c1-15(2)9-24(6-4-12(15)21)13(25)3-5-22-14-11(17)7-10(8-23-14)16(18,19)20/h7-8,12H,3-6,9,21H2,1-2H3,(H,22,23)
InChIKeyNELOPYIGEIBXOH-UHFFFAOYSA-N
XLogP3.14
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one (CID 120818066) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one is CC1(C)CN(C(=O)CCNc2ncc(C(F)(F)F)cc2Cl)CCC1N.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?
The InChIKey is NELOPYIGEIBXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N4O/c1-15(2)9-24(6-4-12(15)21)13(25)3-5-22-14-11(17)7-10(8-23-14)16(18,19)20/h7-8,12H,3-6,9,21H2,1-2H3,(H,22,23).
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one has a molecular weight of 378.83 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propan-1-one is sourced from PubChem (CID 120818066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).