1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C22H27F3N6O2 — CID 71237899

IUPAC1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CC(O)C3)nc2)CC1
InChIInChI=1S/C22H27F3N6O2/c1-14-6-8-30(9-7-14)20-15(2-4-18(29-20)22(23,24)25)10-27-21(33)28-16-3-5-19(26-11-16)31-12-17(32)13-31/h2-5,11,14,17,32H,6-10,12-13H2,1H3,(H2,27,28,33)
InChIKeyDJVITPBVKIUXBR-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.23
Rot. Bonds5

About 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 71237899) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID71237899
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CC(O)C3)nc2)CC1
InChIInChI=1S/C22H27F3N6O2/c1-14-6-8-30(9-7-14)20-15(2-4-18(29-20)22(23,24)25)10-27-21(33)28-16-3-5-19(26-11-16)31-12-17(32)13-31/h2-5,11,14,17,32H,6-10,12-13H2,1H3,(H2,27,28,33)
InChIKeyDJVITPBVKIUXBR-UHFFFAOYSA-N
XLogP3.23
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 71237899) is 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(N3CC(O)C3)nc2)CC1.
What is the InChIKey of 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is DJVITPBVKIUXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-14-6-8-30(9-7-14)20-15(2-4-18(29-20)22(23,24)25)10-27-21(33)28-16-3-5-19(26-11-16)31-12-17(32)13-31/h2-5,11,14,17,32H,6-10,12-13H2,1H3,(H2,27,28,33).
What are the key properties of 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 464.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 71237899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).