3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

C19H17ClF5NO4S — CID 129073414

IUPAC3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESC[C@]1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO[C@@H](c2ncc(OC(F)F)cc2Cl)C1
InChIInChI=1S/C19H17ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3/t15-,18+/m1/s1
InChIKeyYRDQNKOGQRRSRO-QAPCUYQASA-N
MW485.86 g/mol
LogP5.44
Rot. Bonds5

About 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine

3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (PubChem CID 129073414) has the molecular formula C19H17ClF5NO4S and a molecular weight of 485.86 g/mol. Its IUPAC name is 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.

Molecular Properties

Compound Name3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
PubChem CID129073414
Molecular FormulaC19H17ClF5NO4S
Molecular Weight485.86 g/mol
Exact Mass485.05
IUPAC Name3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine
SMILESC[C@]1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO[C@@H](c2ncc(OC(F)F)cc2Cl)C1
InChIInChI=1S/C19H17ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3/t15-,18+/m1/s1
InChIKeyYRDQNKOGQRRSRO-QAPCUYQASA-N
XLogP5.44
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The IUPAC name of 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine (CID 129073414) is 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine.
What is the SMILES notation for 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The canonical SMILES for 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is C[C@]1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO[C@@H](c2ncc(OC(F)F)cc2Cl)C1.
What is the InChIKey of 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
The InChIKey is YRDQNKOGQRRSRO-QAPCUYQASA-N. The full InChI is InChI=1S/C19H17ClF5NO4S/c1-18(31(27,28)13-4-2-3-11(7-13)19(23,24)25)5-6-29-15(9-18)16-14(20)8-12(10-26-16)30-17(21)22/h2-4,7-8,10,15,17H,5-6,9H2,1H3/t15-,18+/m1/s1.
What are the key properties of 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine?
3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine has a molecular weight of 485.86 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(difluoromethoxy)-2-[(2R,4S)-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyridine is sourced from PubChem (CID 129073414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).