[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C24H26ClFN2O2S — CID 91940282

IUPAC[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1CC(Cl)=Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C24H26ClFN2O2S/c25-19(14-18-4-2-1-3-5-18)16-28-17-22(31-21-8-6-20(26)7-9-21)15-23(28)24(29)27-10-12-30-13-11-27/h1-9,14,22-23H,10-13,15-17H2/t22-,23+/m1/s1
InChIKeyNZBIPDBCMVLSSN-PKTZIBPZSA-N
MW461.00 g/mol
LogP4.50
Rot. Bonds6

About [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 91940282) has the molecular formula C24H26ClFN2O2S and a molecular weight of 461.00 g/mol. Its IUPAC name is [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID91940282
Molecular FormulaC24H26ClFN2O2S
Molecular Weight461.00 g/mol
Exact Mass460.14
IUPAC Name[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1CC(Cl)=Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C24H26ClFN2O2S/c25-19(14-18-4-2-1-3-5-18)16-28-17-22(31-21-8-6-20(26)7-9-21)15-23(28)24(29)27-10-12-30-13-11-27/h1-9,14,22-23H,10-13,15-17H2/t22-,23+/m1/s1
InChIKeyNZBIPDBCMVLSSN-PKTZIBPZSA-N
XLogP4.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42168637
[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42483819
[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126465711
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42375743
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-(2-chloro-3-phenylprop-2-enyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 91940268
(2S,4S)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(Z)-2-chloro-3-phenylprop-2-enyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 42483347
[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95176295
3-(4-fluorophenyl)-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71862195
[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126465025
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 91940282) is [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1CC(Cl)=Cc1ccccc1)N1CCOCC1.
What is the InChIKey of [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NZBIPDBCMVLSSN-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H26ClFN2O2S/c25-19(14-18-4-2-1-3-5-18)16-28-17-22(31-21-8-6-20(26)7-9-21)15-23(28)24(29)27-10-12-30-13-11-27/h1-9,14,22-23H,10-13,15-17H2/t22-,23+/m1/s1.
What are the key properties of [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 461.00 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91940282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).