2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C24H29ClFN3O4 — CID 40778201

IUPAC2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29ClFN3O4/c25-17-3-1-2-16(12-17)14-27-15-21-24(32)23(31)20(33-21)13-22(30)29-10-8-28(9-11-29)19-6-4-18(26)5-7-19/h1-7,12,20-21,23-24,27,31-32H,8-11,13-15H2/t20-,21+,23-,24+/m0/s1
InChIKeyLMIDLHVFBOALFL-SGKWCMOWSA-N
MW477.96 g/mol
LogP1.80
Rot. Bonds7

About 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 40778201) has the molecular formula C24H29ClFN3O4 and a molecular weight of 477.96 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID40778201
Molecular FormulaC24H29ClFN3O4
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Name2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H29ClFN3O4/c25-17-3-1-2-16(12-17)14-27-15-21-24(32)23(31)20(33-21)13-22(30)29-10-8-28(9-11-29)19-6-4-18(26)5-7-19/h1-7,12,20-21,23-24,27,31-32H,8-11,13-15H2/t20-,21+,23-,24+/m0/s1
InChIKeyLMIDLHVFBOALFL-SGKWCMOWSA-N
XLogP1.80
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 51.80
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-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961888
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40777874
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
N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-fluorobenzamide
CID 40777966
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 40777989
3-chloro-N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-4-fluorobenzamide
CID 40777991
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
CID 40778188
3-chloro-4-fluoro-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 40778189
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
CID 40778240

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 40778201) is 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(C[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is LMIDLHVFBOALFL-SGKWCMOWSA-N. The full InChI is InChI=1S/C24H29ClFN3O4/c25-17-3-1-2-16(12-17)14-27-15-21-24(32)23(31)20(33-21)13-22(30)29-10-8-28(9-11-29)19-6-4-18(26)5-7-19/h1-7,12,20-21,23-24,27,31-32H,8-11,13-15H2/t20-,21+,23-,24+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 477.96 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 40778201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).