(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C19H29F3N4O3 — CID 178007556

IUPAC(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC1CCN(CCCC2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H29F3N4O3/c1-12-4-7-26(8-5-12)6-2-3-14-17(18(28)13(27)11-29-14)25-16-10-23-9-15(24-16)19(20,21)22/h9-10,12-14,17-18,27-28H,2-8,11H2,1H3,(H,24,25)/t13-,14?,17-,18-/m0/s1
InChIKeyXGKXLZMZBJKKPA-DMPXHAENSA-N
MW418.46 g/mol
LogP1.91
Rot. Bonds6

About (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 178007556) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID178007556
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC1CCN(CCCC2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H29F3N4O3/c1-12-4-7-26(8-5-12)6-2-3-14-17(18(28)13(27)11-29-14)25-16-10-23-9-15(24-16)19(20,21)22/h9-10,12-14,17-18,27-28H,2-8,11H2,1H3,(H,24,25)/t13-,14?,17-,18-/m0/s1
InChIKeyXGKXLZMZBJKKPA-DMPXHAENSA-N
XLogP1.91
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 178007556) is (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC1CCN(CCCC2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)CC1.
What is the InChIKey of (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is XGKXLZMZBJKKPA-DMPXHAENSA-N. The full InChI is InChI=1S/C19H29F3N4O3/c1-12-4-7-26(8-5-12)6-2-3-14-17(18(28)13(27)11-29-14)25-16-10-23-9-15(24-16)19(20,21)22/h9-10,12-14,17-18,27-28H,2-8,11H2,1H3,(H,24,25)/t13-,14?,17-,18-/m0/s1.
What are the key properties of (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 418.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6-[3-(4-methylpiperidin-1-yl)propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 178007556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).