1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone

C21H23F2NO2 — CID 95554785

IUPAC1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H23F2NO2/c22-18-10-9-15(12-19(18)23)7-8-16-4-3-11-24(14-16)21(26)13-17-5-1-2-6-20(17)25/h1-2,5-6,9-10,12,16,25H,3-4,7-8,11,13-14H2/t16-/m1/s1
InChIKeyQTVPHRDUZKOWEP-MRXNPFEDSA-N
MW359.42 g/mol
LogP4.08
Rot. Bonds5

About 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone

1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone (PubChem CID 95554785) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
PubChem CID95554785
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
SMILESO=C(Cc1ccccc1O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H23F2NO2/c22-18-10-9-15(12-19(18)23)7-8-16-4-3-11-24(14-16)21(26)13-17-5-1-2-6-20(17)25/h1-2,5-6,9-10,12,16,25H,3-4,7-8,11,13-14H2/t16-/m1/s1
InChIKeyQTVPHRDUZKOWEP-MRXNPFEDSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45226907
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 80740906
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 95545441
5-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 95502942
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]cyclopropane-1-carboxamide
CID 45230163
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
1-[4-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 45241851
3-[2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-2H-oxadiazol-3-ium-5-one
CID 42396124
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone (CID 95554785) is 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone is O=C(Cc1ccccc1O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone?
The InChIKey is QTVPHRDUZKOWEP-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F2NO2/c22-18-10-9-15(12-19(18)23)7-8-16-4-3-11-24(14-16)21(26)13-17-5-1-2-6-20(17)25/h1-2,5-6,9-10,12,16,25H,3-4,7-8,11,13-14H2/t16-/m1/s1.
What are the key properties of 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone?
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone has a molecular weight of 359.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone is sourced from PubChem (CID 95554785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).