(3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C20H21F3N2O4S — CID 90681252

IUPAC(3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccn4)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C20H21F3N2O4S/c1-14-13-28-19(29-14)5-8-25(9-6-19)30(26,27)17-11-15(18-4-2-3-7-24-18)10-16(12-17)20(21,22)23/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3/t14-/m0/s1
InChIKeyCDEHYPLTNBGGFF-AWEZNQCLSA-N
MW442.46 g/mol
LogP3.68
Rot. Bonds3

About (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

(3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 90681252) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID90681252
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name(3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESC[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccn4)cc(C(F)(F)F)c3)CC2)O1
InChIInChI=1S/C20H21F3N2O4S/c1-14-13-28-19(29-14)5-8-25(9-6-19)30(26,27)17-11-15(18-4-2-3-7-24-18)10-16(12-17)20(21,22)23/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3/t14-/m0/s1
InChIKeyCDEHYPLTNBGGFF-AWEZNQCLSA-N
XLogP3.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 90681252) is (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is C[C@H]1COC2(CCN(S(=O)(=O)c3cc(-c4ccccn4)cc(C(F)(F)F)c3)CC2)O1.
What is the InChIKey of (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is CDEHYPLTNBGGFF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c1-14-13-28-19(29-14)5-8-25(9-6-19)30(26,27)17-11-15(18-4-2-3-7-24-18)10-16(12-17)20(21,22)23/h2-4,7,10-12,14H,5-6,8-9,13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
(3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 442.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-8-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 90681252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).