3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide

C24H29ClFN3O5 — CID 28961966

IUPAC3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C24H29ClFN3O5/c1-33-19-5-3-2-4-18(19)28-8-10-29(11-9-28)22-20(34-21(14-30)23(22)31)13-27-24(32)15-6-7-17(26)16(25)12-15/h2-7,12,20-23,30-31H,8-11,13-14H2,1H3,(H,27,32)/t20-,21+,22+,23-/m1/s1
InChIKeyNDFAXZASTFFLFJ-WZYRSQIMSA-N
MW493.96 g/mol
LogP1.53
Rot. Bonds7

About 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide (PubChem CID 28961966) has the molecular formula C24H29ClFN3O5 and a molecular weight of 493.96 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
PubChem CID28961966
Molecular FormulaC24H29ClFN3O5
Molecular Weight493.96 g/mol
Exact Mass493.18
IUPAC Name3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
SMILESCOc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C24H29ClFN3O5/c1-33-19-5-3-2-4-18(19)28-8-10-29(11-9-28)22-20(34-21(14-30)23(22)31)13-27-24(32)15-6-7-17(26)16(25)12-15/h2-7,12,20-23,30-31H,8-11,13-14H2,1H3,(H,27,32)/t20-,21+,22+,23-/m1/s1
InChIKeyNDFAXZASTFFLFJ-WZYRSQIMSA-N
XLogP1.53
TPSA94.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.96
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide (CID 28961966) is 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide is COc1ccccc1N1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNC(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
The InChIKey is NDFAXZASTFFLFJ-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H29ClFN3O5/c1-33-19-5-3-2-4-18(19)28-8-10-29(11-9-28)22-20(34-21(14-30)23(22)31)13-27-24(32)15-6-7-17(26)16(25)12-15/h2-7,12,20-23,30-31H,8-11,13-14H2,1H3,(H,27,32)/t20-,21+,22+,23-/m1/s1.
What are the key properties of 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide?
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide has a molecular weight of 493.96 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).