[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

C23H27FN2O3S — CID 118756830

IUPAC[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27FN2O3S/c1-28-19-4-2-3-17(13-19)15-26-16-21(30-20-7-5-18(24)6-8-20)14-22(26)23(27)25-9-11-29-12-10-25/h2-8,13,21-22H,9-12,14-16H2,1H3/t21-,22+/m1/s1
InChIKeyNFXWXRLZFDEDKK-YADHBBJMSA-N
MW430.55 g/mol
LogP3.43
Rot. Bonds6

About [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 118756830) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID118756830
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Name[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCOc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27FN2O3S/c1-28-19-4-2-3-17(13-19)15-26-16-21(30-20-7-5-18(24)6-8-20)14-22(26)23(27)25-9-11-29-12-10-25/h2-8,13,21-22H,9-12,14-16H2,1H3/t21-,22+/m1/s1
InChIKeyNFXWXRLZFDEDKK-YADHBBJMSA-N
XLogP3.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 91940282
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N,N-dimethylpyrrolidine-2-carboxamide
CID 42482078
[4-(4-fluorophenyl)sulfanylpiperidin-1-yl]-[3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 45179390
(2S,4R)-4-(4-fluorophenyl)sulfanyl-N,N-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 42190223
[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126465711
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-(4-fluorophenyl)sulfanyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 42499482
(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 26324467
[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42356794
(2S)-2-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]imidazolidine
CID 92569268
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42375743
(2S,4R)-1-[(3-methoxyphenyl)methyl]-N,N-dimethyl-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 126464778

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 118756830) is [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is COc1cccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c1.
What is the InChIKey of [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NFXWXRLZFDEDKK-YADHBBJMSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-28-19-4-2-3-17(13-19)15-26-16-21(30-20-7-5-18(24)6-8-20)14-22(26)23(27)25-9-11-29-12-10-25/h2-8,13,21-22H,9-12,14-16H2,1H3/t21-,22+/m1/s1.
What are the key properties of [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 430.55 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118756830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).