6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one

C20H25F2N3O2 — CID 3009672

IUPAC6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C20H25F2N3O2/c1-14(2)19(26)5-3-4-15-9-20(27-10-15,11-25-13-23-12-24-25)17-7-6-16(21)8-18(17)22/h6-8,12-15H,3-5,9-11H2,1-2H3/t15-,20+/m1/s1
InChIKeySNVMVKJQLFUOFV-QRWLVFNGSA-N
MW377.44 g/mol
LogP3.88
Rot. Bonds8

About 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one

6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one (PubChem CID 3009672) has the molecular formula C20H25F2N3O2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one.

Molecular Properties

Compound Name6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one
PubChem CID3009672
Molecular FormulaC20H25F2N3O2
Molecular Weight377.44 g/mol
Exact Mass377.19
IUPAC Name6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one
SMILESCC(C)C(=O)CCC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1
InChIInChI=1S/C20H25F2N3O2/c1-14(2)19(26)5-3-4-15-9-20(27-10-15,11-25-13-23-12-24-25)17-7-6-16(21)8-18(17)22/h6-8,12-15H,3-5,9-11H2,1-2H3/t15-,20+/m1/s1
InChIKeySNVMVKJQLFUOFV-QRWLVFNGSA-N
XLogP3.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
The IUPAC name of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one (CID 3009672) is 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one.
What is the SMILES notation for 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
The canonical SMILES for 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one is CC(C)C(=O)CCC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1.
What is the InChIKey of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
The InChIKey is SNVMVKJQLFUOFV-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H25F2N3O2/c1-14(2)19(26)5-3-4-15-9-20(27-10-15,11-25-13-23-12-24-25)17-7-6-16(21)8-18(17)22/h6-8,12-15H,3-5,9-11H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one?
6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one has a molecular weight of 377.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]-2-methylhexan-3-one is sourced from PubChem (CID 3009672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).