1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea

C21H25F2N3O4 — CID 28962327

IUPAC1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
SMILESCN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H25F2N3O4/c1-26(11-13-5-3-2-4-6-13)19-17(30-18(12-27)20(19)28)10-24-21(29)25-16-8-7-14(22)9-15(16)23/h2-9,17-20,27-28H,10-12H2,1H3,(H2,24,25,29)/t17-,18+,19+,20-/m1/s1
InChIKeyXJHBLSFTYYPUDY-FUMNGEBKSA-N
MW421.44 g/mol
LogP1.71
Rot. Bonds7

About 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea

1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea (PubChem CID 28962327) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
PubChem CID28962327
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea
SMILESCN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C21H25F2N3O4/c1-26(11-13-5-3-2-4-6-13)19-17(30-18(12-27)20(19)28)10-24-21(29)25-16-8-7-14(22)9-15(16)23/h2-9,17-20,27-28H,10-12H2,1H3,(H2,24,25,29)/t17-,18+,19+,20-/m1/s1
InChIKeyXJHBLSFTYYPUDY-FUMNGEBKSA-N
XLogP1.71
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11883302
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883335
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11911837
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 25314512
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314733
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314933
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338255
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28961407
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961415
3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961852

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea (CID 28962327) is 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea is CN(Cc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XJHBLSFTYYPUDY-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-26(11-13-5-3-2-4-6-13)19-17(30-18(12-27)20(19)28)10-24-21(29)25-16-8-7-14(22)9-15(16)23/h2-9,17-20,27-28H,10-12H2,1H3,(H2,24,25,29)/t17-,18+,19+,20-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea?
1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 421.44 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 28962327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).