1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C22H27F3N4O5 — CID 28962280

IUPAC1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H27F3N4O5/c1-29(11-9-14-4-2-3-10-26-14)19-17(33-18(13-30)20(19)31)12-27-21(32)28-15-5-7-16(8-6-15)34-22(23,24)25/h2-8,10,17-20,30-31H,9,11-13H2,1H3,(H2,27,28,32)/t17-,18+,19+,20-/m1/s1
InChIKeyAVHIAWLNSXLIDT-FUMNGEBKSA-N
MW484.48 g/mol
LogP1.77
Rot. Bonds9

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 28962280) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID28962280
Molecular FormulaC22H27F3N4O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H27F3N4O5/c1-29(11-9-14-4-2-3-10-26-14)19-17(33-18(13-30)20(19)31)12-27-21(32)28-15-5-7-16(8-6-15)34-22(23,24)25/h2-8,10,17-20,30-31H,9,11-13H2,1H3,(H2,27,28,32)/t17-,18+,19+,20-/m1/s1
InChIKeyAVHIAWLNSXLIDT-FUMNGEBKSA-N
XLogP1.77
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 28962280) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is AVHIAWLNSXLIDT-FUMNGEBKSA-N. The full InChI is InChI=1S/C22H27F3N4O5/c1-29(11-9-14-4-2-3-10-26-14)19-17(33-18(13-30)20(19)31)12-27-21(32)28-15-5-7-16(8-6-15)34-22(23,24)25/h2-8,10,17-20,30-31H,9,11-13H2,1H3,(H2,27,28,32)/t17-,18+,19+,20-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 484.48 g/mol, XLogP of 1.77, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 28962280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).