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

C23H27F2N3O4 — CID 28961852

IUPAC3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C23H27F2N3O4/c24-16-4-6-18(7-5-16)27-8-10-28(11-9-27)21-19(32-20(14-29)22(21)30)13-26-23(31)15-2-1-3-17(25)12-15/h1-7,12,19-22,29-30H,8-11,13-14H2,(H,26,31)/t19-,20+,21+,22-/m1/s1
InChIKeyVFNSHSMKDCCGHZ-CLAROIROSA-N
MW447.48 g/mol
LogP1.01
Rot. Bonds6

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

3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide (PubChem CID 28961852) has the molecular formula C23H27F2N3O4 and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
PubChem CID28961852
Molecular FormulaC23H27F2N3O4
Molecular Weight447.48 g/mol
Exact Mass447.20
IUPAC Name3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1
InChIInChI=1S/C23H27F2N3O4/c24-16-4-6-18(7-5-16)27-8-10-28(11-9-27)21-19(32-20(14-29)22(21)30)13-26-23(31)15-2-1-3-17(25)12-15/h1-7,12,19-22,29-30H,8-11,13-14H2,(H,26,31)/t19-,20+,21+,22-/m1/s1
InChIKeyVFNSHSMKDCCGHZ-CLAROIROSA-N
XLogP1.01
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.01
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
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
(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-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-3-fluorobenzamide
CID 28961443
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide
CID 28961851
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
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]oxolan-2-yl]methyl]benzamide
CID 28961963
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]benzamide
CID 28962095
3-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962161

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide?
The IUPAC name of 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) is 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide?
The InChIKey is VFNSHSMKDCCGHZ-CLAROIROSA-N. The full InChI is InChI=1S/C23H27F2N3O4/c24-16-4-6-18(7-5-16)27-8-10-28(11-9-27)21-19(32-20(14-29)22(21)30)13-26-23(31)15-2-1-3-17(25)12-15/h1-7,12,19-22,29-30H,8-11,13-14H2,(H,26,31)/t19-,20+,21+,22-/m1/s1.
What are the key properties of 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide?
3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide has a molecular weight of 447.48 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 28961852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).