(4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

C20H23ClF3N3O3 — CID 158989832

IUPAC(4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2nccc(-n3cc(C(F)(F)F)cn3)c2Cl)C1
InChIInChI=1S/C20H23ClF3N3O3/c1-12(5-13(2)28)10-29-16-6-14(7-16)11-30-19-18(21)17(3-4-25-19)27-9-15(8-26-27)20(22,23)24/h3-4,8-9,12,14,16H,5-7,10-11H2,1-2H3/t12-,14?,16?/m1/s1
InChIKeyJQADVWMMDFSUDF-XEBKBJJBSA-N
MW445.87 g/mol
LogP4.73
Rot. Bonds9

About (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one

(4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (PubChem CID 158989832) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
PubChem CID158989832
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Name(4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one
SMILESCC(=O)C[C@@H](C)COC1CC(COc2nccc(-n3cc(C(F)(F)F)cn3)c2Cl)C1
InChIInChI=1S/C20H23ClF3N3O3/c1-12(5-13(2)28)10-29-16-6-14(7-16)11-30-19-18(21)17(3-4-25-19)27-9-15(8-26-27)20(22,23)24/h3-4,8-9,12,14,16H,5-7,10-11H2,1-2H3/t12-,14?,16?/m1/s1
InChIKeyJQADVWMMDFSUDF-XEBKBJJBSA-N
XLogP4.73
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The IUPAC name of (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one (CID 158989832) is (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one.
What is the SMILES notation for (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The canonical SMILES for (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is CC(=O)C[C@@H](C)COC1CC(COc2nccc(-n3cc(C(F)(F)F)cn3)c2Cl)C1.
What is the InChIKey of (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
The InChIKey is JQADVWMMDFSUDF-XEBKBJJBSA-N. The full InChI is InChI=1S/C20H23ClF3N3O3/c1-12(5-13(2)28)10-29-16-6-14(7-16)11-30-19-18(21)17(3-4-25-19)27-9-15(8-26-27)20(22,23)24/h3-4,8-9,12,14,16H,5-7,10-11H2,1-2H3/t12-,14?,16?/m1/s1.
What are the key properties of (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one?
(4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one has a molecular weight of 445.87 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[3-[[3-chloro-4-[4-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]oxymethyl]cyclobutyl]oxy-4-methylpentan-2-one is sourced from PubChem (CID 158989832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).