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

C23H28F3N3O5 — CID 162796949

IUPAC1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(CCc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O5/c1-29(12-11-15-5-3-2-4-6-15)20-18(33-19(14-30)21(20)31)13-27-22(32)28-16-7-9-17(10-8-16)34-23(24,25)26/h2-10,18-21,30-31H,11-14H2,1H3,(H2,27,28,32)/t18-,19+,20-,21-/m1/s1
InChIKeyISMQHCYMVBNLAM-PLACYPQZSA-N
MW483.49 g/mol
LogP2.37
Rot. Bonds9

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

1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 162796949) has the molecular formula C23H28F3N3O5 and a molecular weight of 483.49 g/mol. Its IUPAC name is 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID162796949
Molecular FormulaC23H28F3N3O5
Molecular Weight483.49 g/mol
Exact Mass483.20
IUPAC Name1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN(CCc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H28F3N3O5/c1-29(12-11-15-5-3-2-4-6-15)20-18(33-19(14-30)21(20)31)13-27-22(32)28-16-7-9-17(10-8-16)34-23(24,25)26/h2-10,18-21,30-31H,11-14H2,1H3,(H2,27,28,32)/t18-,19+,20-,21-/m1/s1
InChIKeyISMQHCYMVBNLAM-PLACYPQZSA-N
XLogP2.37
TPSA103.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874
1-[[3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-phenylurea
CID 74577853
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162796952
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
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255
1-[[(2R,3S,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-thiophen-3-ylurea
CID 162885565
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 74578383
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 7123854
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 706168

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 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) is 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]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-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN(CCc1ccccc1)[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-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ISMQHCYMVBNLAM-PLACYPQZSA-N. The full InChI is InChI=1S/C23H28F3N3O5/c1-29(12-11-15-5-3-2-4-6-15)20-18(33-19(14-30)21(20)31)13-27-22(32)28-16-7-9-17(10-8-16)34-23(24,25)26/h2-10,18-21,30-31H,11-14H2,1H3,(H2,27,28,32)/t18-,19+,20-,21-/m1/s1.
What are the key properties of 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 483.49 g/mol, XLogP of 2.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 162796949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).