[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate

C28H33ClF2N2O5S — CID 24769957

IUPAC[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2F)CC1)N1CCCCC1CCO
InChIInChI=1S/C28H33ClF2N2O5S/c29-20-10-11-25(23(31)18-20)39(36,37)33-24(19-5-3-6-21(30)17-19)8-4-9-26(33)28(13-14-28)38-27(35)32-15-2-1-7-22(32)12-16-34/h3,5-6,10-11,17-18,22,24,26,34H,1-2,4,7-9,12-16H2/t22?,24-,26+/m0/s1
InChIKeyKOJDDJRSVQYLOD-DEPGXCFZSA-N
MW583.10 g/mol
LogP5.81
Rot. Bonds7

About [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate

[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate (PubChem CID 24769957) has the molecular formula C28H33ClF2N2O5S and a molecular weight of 583.10 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate
PubChem CID24769957
Molecular FormulaC28H33ClF2N2O5S
Molecular Weight583.10 g/mol
Exact Mass582.18
IUPAC Name[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate
SMILESO=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2F)CC1)N1CCCCC1CCO
InChIInChI=1S/C28H33ClF2N2O5S/c29-20-10-11-25(23(31)18-20)39(36,37)33-24(19-5-3-6-21(30)17-19)8-4-9-26(33)28(13-14-28)38-27(35)32-15-2-1-7-22(32)12-16-34/h3,5-6,10-11,17-18,22,24,26,34H,1-2,4,7-9,12-16H2/t22?,24-,26+/m0/s1
InChIKeyKOJDDJRSVQYLOD-DEPGXCFZSA-N
XLogP5.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.10
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 24770016
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
CID 24770709
[1-[(2R,6S)-1-(2-chloro-4-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] thiomorpholine-4-carboxylate
CID 24770274
[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 3-acetamidopyrrolidine-1-carboxylate
CID 24769818
[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 24770778
2-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 60957878
[1-[(2R,6S)-1-(2,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] N-ethyl-N-(pyridin-4-ylmethyl)carbamate
CID 24769951
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(5-fluoro-3-pyridinyl)piperidin-2-yl]cyclopropyl] 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 58932381
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
N-[(3-fluorophenyl)methyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 108898597
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate (CID 24769957) is [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate is O=C(OC1([C@H]2CCC[C@@H](c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2F)CC1)N1CCCCC1CCO.
What is the InChIKey of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate?
The InChIKey is KOJDDJRSVQYLOD-DEPGXCFZSA-N. The full InChI is InChI=1S/C28H33ClF2N2O5S/c29-20-10-11-25(23(31)18-20)39(36,37)33-24(19-5-3-6-21(30)17-19)8-4-9-26(33)28(13-14-28)38-27(35)32-15-2-1-7-22(32)12-16-34/h3,5-6,10-11,17-18,22,24,26,34H,1-2,4,7-9,12-16H2/t22?,24-,26+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate?
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate has a molecular weight of 583.10 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 24769957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).