3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

C21H21ClF3NO3S — CID 118434267

IUPAC3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C3CC3)cc2Cl)C1
InChIInChI=1S/C21H21ClF3NO3S/c1-20(30(27,28)16-4-2-3-15(10-16)21(23,24)25)7-8-29-18(11-20)19-17(22)9-14(12-26-19)13-5-6-13/h2-4,9-10,12-13,18H,5-8,11H2,1H3
InChIKeyVXHDIBKJWPQVAB-UHFFFAOYSA-N
MW459.92 g/mol
LogP5.72
Rot. Bonds4

About 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 118434267) has the molecular formula C21H21ClF3NO3S and a molecular weight of 459.92 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID118434267
Molecular FormulaC21H21ClF3NO3S
Molecular Weight459.92 g/mol
Exact Mass459.09
IUPAC Name3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C3CC3)cc2Cl)C1
InChIInChI=1S/C21H21ClF3NO3S/c1-20(30(27,28)16-4-2-3-15(10-16)21(23,24)25)7-8-29-18(11-20)19-17(22)9-14(12-26-19)13-5-6-13/h2-4,9-10,12-13,18H,5-8,11H2,1H3
InChIKeyVXHDIBKJWPQVAB-UHFFFAOYSA-N
XLogP5.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine 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 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 118434267) is 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(c2ncc(C3CC3)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is VXHDIBKJWPQVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3S/c1-20(30(27,28)16-4-2-3-15(10-16)21(23,24)25)7-8-29-18(11-20)19-17(22)9-14(12-26-19)13-5-6-13/h2-4,9-10,12-13,18H,5-8,11H2,1H3.
What are the key properties of 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 459.92 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-2-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 118434267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).