1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea

C17H25F3N6O4 — CID 167221959

IUPAC1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCNCC1
InChIInChI=1S/C17H25F3N6O4/c18-17(19,20)12-6-22-7-13(26-12)25-10-8-30-11(15(28)14(10)27)5-23-16(29)24-9-1-3-21-4-2-9/h6-7,9-11,14-15,21,27-28H,1-5,8H2,(H,25,26)(H2,23,24,29)/t10-,11+,14+,15-/m0/s1
InChIKeyWQKOWCYQHKROFZ-DRABBMOASA-N
MW434.42 g/mol
LogP-0.55
Rot. Bonds5

About 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea

1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea (PubChem CID 167221959) has the molecular formula C17H25F3N6O4 and a molecular weight of 434.42 g/mol. Its IUPAC name is 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea
PubChem CID167221959
Molecular FormulaC17H25F3N6O4
Molecular Weight434.42 g/mol
Exact Mass434.19
IUPAC Name1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCNCC1
InChIInChI=1S/C17H25F3N6O4/c18-17(19,20)12-6-22-7-13(26-12)25-10-8-30-11(15(28)14(10)27)5-23-16(29)24-9-1-3-21-4-2-9/h6-7,9-11,14-15,21,27-28H,1-5,8H2,(H,25,26)(H2,23,24,29)/t10-,11+,14+,15-/m0/s1
InChIKeyWQKOWCYQHKROFZ-DRABBMOASA-N
XLogP-0.55
TPSA140.66 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea?
The IUPAC name of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea (CID 167221959) is 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea.
What is the SMILES notation for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea?
The canonical SMILES for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCNCC1.
What is the InChIKey of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea?
The InChIKey is WQKOWCYQHKROFZ-DRABBMOASA-N. The full InChI is InChI=1S/C17H25F3N6O4/c18-17(19,20)12-6-22-7-13(26-12)25-10-8-30-11(15(28)14(10)27)5-23-16(29)24-9-1-3-21-4-2-9/h6-7,9-11,14-15,21,27-28H,1-5,8H2,(H,25,26)(H2,23,24,29)/t10-,11+,14+,15-/m0/s1.
What are the key properties of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea?
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea has a molecular weight of 434.42 g/mol, XLogP of -0.55, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea is sourced from PubChem (CID 167221959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).