N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide

C24H28F3N3O4 — CID 28961346

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N3O4/c25-24(26,27)17-8-6-16(7-9-17)23(33)28-14-19-21(22(32)20(15-31)34-19)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9,19-22,31-32H,10-15H2,(H,28,33)/t19-,20+,21+,22-/m1/s1
InChIKeyBOGQYTRFAOYSFA-CLAROIROSA-N
MW479.50 g/mol
LogP1.75
Rot. Bonds6

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 28961346) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID28961346
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3N3O4/c25-24(26,27)17-8-6-16(7-9-17)23(33)28-14-19-21(22(32)20(15-31)34-19)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9,19-22,31-32H,10-15H2,(H,28,33)/t19-,20+,21+,22-/m1/s1
InChIKeyBOGQYTRFAOYSFA-CLAROIROSA-N
XLogP1.75
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961854
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-3-yl]methyl]benzamide
CID 118652220
[(3S,3aR,6R,6aS)-3-[[4-(trifluoromethyl)benzoyl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883319
(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]benzamide
CID 28961851
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
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961897
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961907
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea
CID 28961923
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962173
3-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 40777958

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide (CID 28961346) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccc2)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is BOGQYTRFAOYSFA-CLAROIROSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c25-24(26,27)17-8-6-16(7-9-17)23(33)28-14-19-21(22(32)20(15-31)34-19)30-12-10-29(11-13-30)18-4-2-1-3-5-18/h1-9,19-22,31-32H,10-15H2,(H,28,33)/t19-,20+,21+,22-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 479.50 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 28961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).