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

C20H28F3N3O6 — CID 162810372

IUPAC1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOC[C@@H]1CCCN1[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O6/c1-30-11-13-3-2-8-26(13)17-15(31-16(10-27)18(17)28)9-24-19(29)25-12-4-6-14(7-5-12)32-20(21,22)23/h4-7,13,15-18,27-28H,2-3,8-11H2,1H3,(H2,24,25,29)/t13-,15+,16-,17+,18+/m0/s1
InChIKeyGIRHGSJYGXEJTL-KTQBOKQISA-N
MW463.45 g/mol
LogP1.31
Rot. Bonds8

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

1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 162810372) has the molecular formula C20H28F3N3O6 and a molecular weight of 463.45 g/mol. Its IUPAC name is 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID162810372
Molecular FormulaC20H28F3N3O6
Molecular Weight463.45 g/mol
Exact Mass463.19
IUPAC Name1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOC[C@@H]1CCCN1[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O6/c1-30-11-13-3-2-8-26(13)17-15(31-16(10-27)18(17)28)9-24-19(29)25-12-4-6-14(7-5-12)32-20(21,22)23/h4-7,13,15-18,27-28H,2-3,8-11H2,1H3,(H2,24,25,29)/t13-,15+,16-,17+,18+/m0/s1
InChIKeyGIRHGSJYGXEJTL-KTQBOKQISA-N
XLogP1.31
TPSA112.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-(3-chlorophenyl)-3-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]urea
CID 162796901
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162796949
1-[[3,4-dihydroxy-5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]oxolan-2-yl]methyl]-3-phenylurea
CID 74735106
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-3-phenylurea
CID 28961556
1-(3,5-dimethoxyphenyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]urea
CID 74578491
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-methylpiperidin-1-yl)oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 162796958
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea;dihydrochloride
CID 146118779
1-[(3-aminocyclobutyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565176
2-[[(2R)-1-ethylpyrrolidin-2-yl]methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2098901
1-(3-chlorophenyl)-3-[[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]urea
CID 162796889
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 95347315

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 162810372) is 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is COC[C@@H]1CCCN1[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,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is GIRHGSJYGXEJTL-KTQBOKQISA-N. The full InChI is InChI=1S/C20H28F3N3O6/c1-30-11-13-3-2-8-26(13)17-15(31-16(10-27)18(17)28)9-24-19(29)25-12-4-6-14(7-5-12)32-20(21,22)23/h4-7,13,15-18,27-28H,2-3,8-11H2,1H3,(H2,24,25,29)/t13-,15+,16-,17+,18+/m0/s1.
What are the key properties of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 463.45 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162810372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).