[3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone

C20H22ClF3N4O2 — CID 118111807

IUPAC[3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
SMILESCOC1(c2ncc(Cl)cc2C(F)(F)F)CCCN(C(=O)c2ccnc(N(C)C)c2)C1
InChIInChI=1S/C20H22ClF3N4O2/c1-27(2)16-9-13(5-7-25-16)18(29)28-8-4-6-19(12-28,30-3)17-15(20(22,23)24)10-14(21)11-26-17/h5,7,9-11H,4,6,8,12H2,1-3H3
InChIKeyVTFNOGFBOAZAEJ-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.99
Rot. Bonds4

About [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone

[3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone (PubChem CID 118111807) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
PubChem CID118111807
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name[3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone
SMILESCOC1(c2ncc(Cl)cc2C(F)(F)F)CCCN(C(=O)c2ccnc(N(C)C)c2)C1
InChIInChI=1S/C20H22ClF3N4O2/c1-27(2)16-9-13(5-7-25-16)18(29)28-8-4-6-19(12-28,30-3)17-15(20(22,23)24)10-14(21)11-26-17/h5,7,9-11H,4,6,8,12H2,1-3H3
InChIKeyVTFNOGFBOAZAEJ-UHFFFAOYSA-N
XLogP3.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone?
The IUPAC name of [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone (CID 118111807) is [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone.
What is the SMILES notation for [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone?
The canonical SMILES for [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone is COC1(c2ncc(Cl)cc2C(F)(F)F)CCCN(C(=O)c2ccnc(N(C)C)c2)C1.
What is the InChIKey of [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone?
The InChIKey is VTFNOGFBOAZAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-27(2)16-9-13(5-7-25-16)18(29)28-8-4-6-19(12-28,30-3)17-15(20(22,23)24)10-14(21)11-26-17/h5,7,9-11H,4,6,8,12H2,1-3H3.
What are the key properties of [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone?
[3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone has a molecular weight of 442.87 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-3-methoxypiperidin-1-yl]-[2-(dimethylamino)-4-pyridinyl]methanone is sourced from PubChem (CID 118111807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).