1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone

C16H14F3N3O — CID 175711179

IUPAC1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESO=C(CC1CN(c2ccnc(C(F)(F)F)c2)C1)c1ccccn1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)15-8-12(4-6-21-15)22-9-11(10-22)7-14(23)13-3-1-2-5-20-13/h1-6,8,11H,7,9-10H2
InChIKeyVNVMYZQHAIGCMR-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.20
Rot. Bonds4

About 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone

1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (PubChem CID 175711179) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
PubChem CID175711179
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
SMILESO=C(CC1CN(c2ccnc(C(F)(F)F)c2)C1)c1ccccn1
InChIInChI=1S/C16H14F3N3O/c17-16(18,19)15-8-12(4-6-21-15)22-9-11(10-22)7-14(23)13-3-1-2-5-20-13/h1-6,8,11H,7,9-10H2
InChIKeyVNVMYZQHAIGCMR-UHFFFAOYSA-N
XLogP3.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone (CID 175711179) is 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is O=C(CC1CN(c2ccnc(C(F)(F)F)c2)C1)c1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
The InChIKey is VNVMYZQHAIGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c17-16(18,19)15-8-12(4-6-21-15)22-9-11(10-22)7-14(23)13-3-1-2-5-20-13/h1-6,8,11H,7,9-10H2.
What are the key properties of 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone?
1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone has a molecular weight of 321.30 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-2-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 175711179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).