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

C18H20F3N5O4 — CID 167221960

IUPAC1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C18H20F3N5O4/c19-18(20,21)13-7-22-8-14(26-13)25-11-9-30-12(16(28)15(11)27)6-23-17(29)24-10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,27-28H,6,9H2,(H,25,26)(H2,23,24,29)/t11-,12+,15+,16-/m0/s1
InChIKeyYYRMRTYWCBLTDV-OJDYBEQGSA-N
MW427.38 g/mol
LogP1.22
Rot. Bonds5

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

1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea (PubChem CID 167221960) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 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-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
PubChem CID167221960
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Nc1ccccc1
InChIInChI=1S/C18H20F3N5O4/c19-18(20,21)13-7-22-8-14(26-13)25-11-9-30-12(16(28)15(11)27)6-23-17(29)24-10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,27-28H,6,9H2,(H,25,26)(H2,23,24,29)/t11-,12+,15+,16-/m0/s1
InChIKeyYYRMRTYWCBLTDV-OJDYBEQGSA-N
XLogP1.22
TPSA128.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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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-phenylurea?
The IUPAC name of 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea (CID 167221960) is 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea.
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-phenylurea?
The canonical SMILES for 1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)Nc1ccccc1.
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-phenylurea?
The InChIKey is YYRMRTYWCBLTDV-OJDYBEQGSA-N. The full InChI is InChI=1S/C18H20F3N5O4/c19-18(20,21)13-7-22-8-14(26-13)25-11-9-30-12(16(28)15(11)27)6-23-17(29)24-10-4-2-1-3-5-10/h1-5,7-8,11-12,15-16,27-28H,6,9H2,(H,25,26)(H2,23,24,29)/t11-,12+,15+,16-/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-phenylurea?
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea has a molecular weight of 427.38 g/mol, XLogP of 1.22, 5 rotatable bonds, 5 hydrogen bond donors, and 7 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-phenylurea is sourced from PubChem (CID 167221960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).