[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone

C21H18Cl3N3O3 — CID 68727342

IUPAC[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1C[C@@H](CCOc2ccc(Cl)cn2)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H18Cl3N3O3/c22-15-2-4-20(25-10-15)29-8-6-14-11-27(21(28)19-5-7-26-30-19)12-16(14)13-1-3-17(23)18(24)9-13/h1-5,7,9-10,14,16H,6,8,11-12H2/t14-,16-/m1/s1
InChIKeyKDKZSBWTOREVLA-GDBMZVCRSA-N
MW466.75 g/mol
LogP5.35
Rot. Bonds6

About [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone

[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 68727342) has the molecular formula C21H18Cl3N3O3 and a molecular weight of 466.75 g/mol. Its IUPAC name is [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID68727342
Molecular FormulaC21H18Cl3N3O3
Molecular Weight466.75 g/mol
Exact Mass465.04
IUPAC Name[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESO=C(c1ccno1)N1C[C@@H](CCOc2ccc(Cl)cn2)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C21H18Cl3N3O3/c22-15-2-4-20(25-10-15)29-8-6-14-11-27(21(28)19-5-7-26-30-19)12-16(14)13-1-3-17(23)18(24)9-13/h1-5,7,9-10,14,16H,6,8,11-12H2/t14-,16-/m1/s1
InChIKeyKDKZSBWTOREVLA-GDBMZVCRSA-N
XLogP5.35
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidine-1-carbonyl chloride
CID 87499459
6-[2-[4-(3,4-dichlorophenyl)-1-(2,4-dimethylpyrimidine-5-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68727944
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728972
6-[2-[4-(3,4-dichlorophenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 68728044
6-[2-[1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
CID 67057957
2-[4-[3-(3,4-dichlorophenyl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyrrolidine-1-carbonyl]piperidin-1-yl]acetaldehyde
CID 87586681
[(3S,4R)-3-(4-chlorophenyl)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]pyrrolidin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 67033431
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
[(3R,4S)-3-[(2R)-2-[(5-chloro-2-pyridinyl)oxy]-2-hydroxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(6-methylpyridazin-4-yl)methanone
CID 68727312
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
[(3S,4S)-3-[(1S)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 67131512
(6-amino-3-pyridinyl)-[(4R)-3-[(1R)-1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]methanone
CID 143759060

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 68727342) is [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone is O=C(c1ccno1)N1C[C@@H](CCOc2ccc(Cl)cn2)[C@@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is KDKZSBWTOREVLA-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H18Cl3N3O3/c22-15-2-4-20(25-10-15)29-8-6-14-11-27(21(28)19-5-7-26-30-19)12-16(14)13-1-3-17(23)18(24)9-13/h1-5,7,9-10,14,16H,6,8,11-12H2/t14-,16-/m1/s1.
What are the key properties of [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
[(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 466.75 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 68727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).