(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol

C16H23F3N4O5S — CID 167090326

IUPAC(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
SMILESC[C@]1(O)COC[C@H]1Oc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H23F3N4O5S/c1-15(24)9-27-8-12(15)28-13-11(16(17,18)19)7-20-14(22-13)21-10-3-5-23(6-4-10)29(2,25)26/h7,10,12,24H,3-6,8-9H2,1-2H3,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyMWILTCFDLRXJDY-DOMZBBRYSA-N
MW440.44 g/mol
LogP0.86
Rot. Bonds5

About (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol

(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol (PubChem CID 167090326) has the molecular formula C16H23F3N4O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
PubChem CID167090326
Molecular FormulaC16H23F3N4O5S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
SMILESC[C@]1(O)COC[C@H]1Oc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F
InChIInChI=1S/C16H23F3N4O5S/c1-15(24)9-27-8-12(15)28-13-11(16(17,18)19)7-20-14(22-13)21-10-3-5-23(6-4-10)29(2,25)26/h7,10,12,24H,3-6,8-9H2,1-2H3,(H,20,21,22)/t12-,15+/m1/s1
InChIKeyMWILTCFDLRXJDY-DOMZBBRYSA-N
XLogP0.86
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol?
The IUPAC name of (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol (CID 167090326) is (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol.
What is the SMILES notation for (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol?
The canonical SMILES for (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol is C[C@]1(O)COC[C@H]1Oc1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F.
What is the InChIKey of (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol?
The InChIKey is MWILTCFDLRXJDY-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H23F3N4O5S/c1-15(24)9-27-8-12(15)28-13-11(16(17,18)19)7-20-14(22-13)21-10-3-5-23(6-4-10)29(2,25)26/h7,10,12,24H,3-6,8-9H2,1-2H3,(H,20,21,22)/t12-,15+/m1/s1.
What are the key properties of (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol?
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol has a molecular weight of 440.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol is sourced from PubChem (CID 167090326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).