(3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C23H29F3N4O3 — CID 141241376

IUPAC(3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOCCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CC(OC)C3)C2)n[nH]1
InChIInChI=1S/C23H29F3N4O3/c1-32-8-7-19-10-21(28-27-19)17-9-16(15-3-5-18(6-4-15)23(24,25)26)11-29(12-17)22(31)30-13-20(14-30)33-2/h3-6,10,16-17,20H,7-9,11-14H2,1-2H3,(H,27,28)
InChIKeyNLLVZKDSTHPNAO-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.64
Rot. Bonds6

About (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

(3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 141241376) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID141241376
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name(3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOCCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CC(OC)C3)C2)n[nH]1
InChIInChI=1S/C23H29F3N4O3/c1-32-8-7-19-10-21(28-27-19)17-9-16(15-3-5-18(6-4-15)23(24,25)26)11-29(12-17)22(31)30-13-20(14-30)33-2/h3-6,10,16-17,20H,7-9,11-14H2,1-2H3,(H,27,28)
InChIKeyNLLVZKDSTHPNAO-UHFFFAOYSA-N
XLogP3.64
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 141241376) is (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is COCCc1cc(C2CC(c3ccc(C(F)(F)F)cc3)CN(C(=O)N3CC(OC)C3)C2)n[nH]1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is NLLVZKDSTHPNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-32-8-7-19-10-21(28-27-19)17-9-16(15-3-5-18(6-4-15)23(24,25)26)11-29(12-17)22(31)30-13-20(14-30)33-2/h3-6,10,16-17,20H,7-9,11-14H2,1-2H3,(H,27,28).
What are the key properties of (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
(3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 466.50 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141241376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).