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

C24H30F2N4O5 — CID 28961990

IUPAC1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H30F2N4O5/c1-34-19-5-3-2-4-18(19)29-8-10-30(11-9-29)22-20(35-21(14-31)23(22)32)13-27-24(33)28-17-7-6-15(25)12-16(17)26/h2-7,12,20-23,31-32H,8-11,13-14H2,1H3,(H2,27,28,33)/t20-,21+,22+,23-/m1/s1
InChIKeyFSHZLYUVDKLEGI-WZYRSQIMSA-N
MW492.52 g/mol
LogP1.41
Rot. Bonds7

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

1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea (PubChem CID 28961990) has the molecular formula C24H30F2N4O5 and a molecular weight of 492.52 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
PubChem CID28961990
Molecular FormulaC24H30F2N4O5
Molecular Weight492.52 g/mol
Exact Mass492.22
IUPAC Name1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H30F2N4O5/c1-34-19-5-3-2-4-18(19)29-8-10-30(11-9-29)22-20(35-21(14-31)23(22)32)13-27-24(33)28-17-7-6-15(25)12-16(17)26/h2-7,12,20-23,31-32H,8-11,13-14H2,1H3,(H2,27,28,33)/t20-,21+,22+,23-/m1/s1
InChIKeyFSHZLYUVDKLEGI-WZYRSQIMSA-N
XLogP1.41
TPSA106.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea (CID 28961990) is 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea is COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea?
The InChIKey is FSHZLYUVDKLEGI-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H30F2N4O5/c1-34-19-5-3-2-4-18(19)29-8-10-30(11-9-29)22-20(35-21(14-31)23(22)32)13-27-24(33)28-17-7-6-15(25)12-16(17)26/h2-7,12,20-23,31-32H,8-11,13-14H2,1H3,(H2,27,28,33)/t20-,21+,22+,23-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea?
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea has a molecular weight of 492.52 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]urea is sourced from PubChem (CID 28961990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).