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

C23H28F2N4O4 — CID 28961407

IUPAC1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H28F2N4O4/c24-15-6-7-18(17(25)12-15)27-23(32)26-13-19-21(22(31)20(14-30)33-19)29-10-8-28(9-11-29)16-4-2-1-3-5-16/h1-7,12,19-22,30-31H,8-11,13-14H2,(H2,26,27,32)/t19-,20+,21+,22-/m1/s1
InChIKeyBXMLGMKNRMBUAZ-CLAROIROSA-N
MW462.50 g/mol
LogP1.40
Rot. Bonds6

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

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 28961407) has the molecular formula C23H28F2N4O4 and a molecular weight of 462.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
PubChem CID28961407
Molecular FormulaC23H28F2N4O4
Molecular Weight462.50 g/mol
Exact Mass462.21
IUPAC Name1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C23H28F2N4O4/c24-15-6-7-18(17(25)12-15)27-23(32)26-13-19-21(22(31)20(14-30)33-19)29-10-8-28(9-11-29)16-4-2-1-3-5-16/h1-7,12,19-22,30-31H,8-11,13-14H2,(H2,26,27,32)/t19-,20+,21+,22-/m1/s1
InChIKeyBXMLGMKNRMBUAZ-CLAROIROSA-N
XLogP1.40
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 28960312
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314942
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317488
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317493
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338211
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25338259
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 25390466
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961415
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961846
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
CID 28961881
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
CID 28961883
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961893

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 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) is 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is BXMLGMKNRMBUAZ-CLAROIROSA-N. The full InChI is InChI=1S/C23H28F2N4O4/c24-15-6-7-18(17(25)12-15)27-23(32)26-13-19-21(22(31)20(14-30)33-19)29-10-8-28(9-11-29)16-4-2-1-3-5-16/h1-7,12,19-22,30-31H,8-11,13-14H2,(H2,26,27,32)/t19-,20+,21+,22-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 462.50 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 28961407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).