4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine

C16H21F3N2O3S — CID 122243249

IUPAC4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine
SMILESCOC1CCN(C2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-24-14-6-8-20(9-7-14)13-10-21(11-13)25(22,23)15-4-2-12(3-5-15)16(17,18)19/h2-5,13-14H,6-11H2,1H3
InChIKeyVMOLQUWCHGNWAE-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.19
Rot. Bonds4

About 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine

4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine (PubChem CID 122243249) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine.

Molecular Properties

Compound Name4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine
PubChem CID122243249
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC Name4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine
SMILESCOC1CCN(C2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)CC1
InChIInChI=1S/C16H21F3N2O3S/c1-24-14-6-8-20(9-7-14)13-10-21(11-13)25(22,23)15-4-2-12(3-5-15)16(17,18)19/h2-5,13-14H,6-11H2,1H3
InChIKeyVMOLQUWCHGNWAE-UHFFFAOYSA-N
XLogP2.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine?
The IUPAC name of 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine (CID 122243249) is 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine.
What is the SMILES notation for 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine?
The canonical SMILES for 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine is COC1CCN(C2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)CC1.
What is the InChIKey of 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine?
The InChIKey is VMOLQUWCHGNWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-24-14-6-8-20(9-7-14)13-10-21(11-13)25(22,23)15-4-2-12(3-5-15)16(17,18)19/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine?
4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine has a molecular weight of 378.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine is sourced from PubChem (CID 122243249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).