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

C18H26F3N5O4 — CID 167221954

IUPAC1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCCCC1
InChIInChI=1S/C18H26F3N5O4/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/h7-8,10-12,15-16,27-28H,1-6,9H2,(H,25,26)(H2,23,24,29)/t11-,12+,15+,16-/m0/s1
InChIKeyFRTPCPUWYOOSJD-OJDYBEQGSA-N
MW433.43 g/mol
LogP1.03
Rot. Bonds5

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

1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea (PubChem CID 167221954) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea
PubChem CID167221954
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC Name1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)NC1CCCCC1
InChIInChI=1S/C18H26F3N5O4/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/h7-8,10-12,15-16,27-28H,1-6,9H2,(H,25,26)(H2,23,24,29)/t11-,12+,15+,16-/m0/s1
InChIKeyFRTPCPUWYOOSJD-OJDYBEQGSA-N
XLogP1.03
TPSA128.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea (CID 167221954) is 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea 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-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea?
The InChIKey is FRTPCPUWYOOSJD-OJDYBEQGSA-N. The full InChI is InChI=1S/C18H26F3N5O4/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/h7-8,10-12,15-16,27-28H,1-6,9H2,(H,25,26)(H2,23,24,29)/t11-,12+,15+,16-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea?
1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea has a molecular weight of 433.43 g/mol, XLogP of 1.03, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]urea is sourced from PubChem (CID 167221954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).