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

C24H26ClF2N3O5 — CID 40778189

IUPAC3-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
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H26ClF2N3O5/c25-17-11-14(1-6-18(17)27)24(34)28-13-20-23(33)22(32)19(35-20)12-21(31)30-9-7-29(8-10-30)16-4-2-15(26)3-5-16/h1-6,11,19-20,22-23,32-33H,7-10,12-13H2,(H,28,34)/t19-,20+,22-,23+/m0/s1
InChIKeyNMHUOPZPDNUKJD-PABCKOPISA-N
MW509.94 g/mol
LogP1.58
Rot. Bonds6

About 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

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 (PubChem CID 40778189) has the molecular formula C24H26ClF2N3O5 and a molecular weight of 509.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID40778189
Molecular FormulaC24H26ClF2N3O5
Molecular Weight509.94 g/mol
Exact Mass509.15
IUPAC Name3-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
SMILESO=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C24H26ClF2N3O5/c25-17-11-14(1-6-18(17)27)24(34)28-13-20-23(33)22(32)19(35-20)12-21(31)30-9-7-29(8-10-30)16-4-2-15(26)3-5-16/h1-6,11,19-20,22-23,32-33H,7-10,12-13H2,(H,28,34)/t19-,20+,22-,23+/m0/s1
InChIKeyNMHUOPZPDNUKJD-PABCKOPISA-N
XLogP1.58
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.94
LogP ≤ 51.58
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-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
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]benzamide
CID 28961907
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
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
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
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
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 40780661
N-[[(2R,3S,4R,5S)-5-[2-[benzyl(methyl)amino]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-chloro-4-fluorobenzamide
CID 40781617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is NMHUOPZPDNUKJD-PABCKOPISA-N. The full InChI is InChI=1S/C24H26ClF2N3O5/c25-17-11-14(1-6-18(17)27)24(34)28-13-20-23(33)22(32)19(35-20)12-21(31)30-9-7-29(8-10-30)16-4-2-15(26)3-5-16/h1-6,11,19-20,22-23,32-33H,7-10,12-13H2,(H,28,34)/t19-,20+,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.94 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 40778189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).