3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol

C18H18F3NO3 — CID 71519630

IUPAC3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(c2ccc(OC(F)(F)F)cc2)([C@H](O)c2ccccn2)C1
InChIInChI=1S/C18H18F3NO3/c1-16(24)10-17(11-16,15(23)14-4-2-3-9-22-14)12-5-7-13(8-6-12)25-18(19,20)21/h2-9,15,23-24H,10-11H2,1H3/t15-,16?,17?/m1/s1
InChIKeyCOMFVLOAIUCJPR-KLAILNCOSA-N
MW353.34 g/mol
LogP3.50
Rot. Bonds4

About 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol

3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol (PubChem CID 71519630) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
PubChem CID71519630
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(c2ccc(OC(F)(F)F)cc2)([C@H](O)c2ccccn2)C1
InChIInChI=1S/C18H18F3NO3/c1-16(24)10-17(11-16,15(23)14-4-2-3-9-22-14)12-5-7-13(8-6-12)25-18(19,20)21/h2-9,15,23-24H,10-11H2,1H3/t15-,16?,17?/m1/s1
InChIKeyCOMFVLOAIUCJPR-KLAILNCOSA-N
XLogP3.50
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol?
The IUPAC name of 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol (CID 71519630) is 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol is CC1(O)CC(c2ccc(OC(F)(F)F)cc2)([C@H](O)c2ccccn2)C1.
What is the InChIKey of 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol?
The InChIKey is COMFVLOAIUCJPR-KLAILNCOSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-16(24)10-17(11-16,15(23)14-4-2-3-9-22-14)12-5-7-13(8-6-12)25-18(19,20)21/h2-9,15,23-24H,10-11H2,1H3/t15-,16?,17?/m1/s1.
What are the key properties of 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol?
3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol has a molecular weight of 353.34 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-hydroxy(pyridin-2-yl)methyl]-1-methyl-3-[4-(trifluoromethoxy)phenyl]cyclobutan-1-ol is sourced from PubChem (CID 71519630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).