2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

C18H18ClFN2O2 — CID 155503636

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C18H18ClFN2O2/c19-15-5-3-6-16(20)14(15)9-18(24)22-10-12(17(23)11-22)8-13-4-1-2-7-21-13/h1-7,12,17,23H,8-11H2/t12-,17-/m1/s1
InChIKeyLVTHYAJFAKHCEI-SJKOYZFVSA-N
MW348.81 g/mol
LogP2.48
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 155503636) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID155503636
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1C[C@@H](Cc2ccccn2)[C@H](O)C1
InChIInChI=1S/C18H18ClFN2O2/c19-15-5-3-6-16(20)14(15)9-18(24)22-10-12(17(23)11-22)8-13-4-1-2-7-21-13/h1-7,12,17,23H,8-11H2/t12-,17-/m1/s1
InChIKeyLVTHYAJFAKHCEI-SJKOYZFVSA-N
XLogP2.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 155503769
2-(azepan-1-yl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134709766
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134703010
1-(3,4-dihydroxypyrrolidin-1-yl)-2-pyridin-2-ylethanone
CID 106671158
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
1-(2-chloro-6-fluorophenyl)-4-pyridin-2-ylbutan-2-one
CID 105082607
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 134702629
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124761260
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone (CID 155503636) is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1C[C@@H](Cc2ccccn2)[C@H](O)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is LVTHYAJFAKHCEI-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c19-15-5-3-6-16(20)14(15)9-18(24)22-10-12(17(23)11-22)8-13-4-1-2-7-21-13/h1-7,12,17,23H,8-11H2/t12-,17-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.81 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155503636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).