2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone

C19H19ClFNO3 — CID 162630901

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@](O)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C19H19ClFNO3/c20-15-7-4-8-16(21)14(15)11-18(24)22-10-9-19(25,17(23)12-22)13-5-2-1-3-6-13/h1-8,17,23,25H,9-12H2/t17-,19-/m0/s1
InChIKeyWSSZUGWOMCIFOJ-HKUYNNGSSA-N
MW363.82 g/mol
LogP2.50
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone (PubChem CID 162630901) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
PubChem CID162630901
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CC[C@](O)(c2ccccc2)[C@@H](O)C1
InChIInChI=1S/C19H19ClFNO3/c20-15-7-4-8-16(21)14(15)11-18(24)22-10-9-19(25,17(23)12-22)13-5-2-1-3-6-13/h1-8,17,23,25H,9-12H2/t17-,19-/m0/s1
InChIKeyWSSZUGWOMCIFOJ-HKUYNNGSSA-N
XLogP2.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 51680982
(3S,4S)-3,4-dihydroxy-4-phenylpiperidine-1-carboxylic acid
CID 67332578
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155494157
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
CID 155991715
2-(2-chloro-6-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72884255
2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97197491
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
1-(4-aminopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone;hydrochloride
CID 119376793
1-(3-bromopiperidin-1-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 80660364
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 70726740

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone (CID 162630901) is 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CC[C@](O)(c2ccccc2)[C@@H](O)C1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone?
The InChIKey is WSSZUGWOMCIFOJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c20-15-7-4-8-16(21)14(15)11-18(24)22-10-9-19(25,17(23)12-22)13-5-2-1-3-6-13/h1-8,17,23,25H,9-12H2/t17-,19-/m0/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone has a molecular weight of 363.82 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone is sourced from PubChem (CID 162630901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).