[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

C21H23F2NO2 — CID 95545441

IUPAC[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)c(O)c1
InChIInChI=1S/C21H23F2NO2/c1-14-4-8-17(20(25)11-14)21(26)24-10-2-3-16(13-24)6-5-15-7-9-18(22)19(23)12-15/h4,7-9,11-12,16,25H,2-3,5-6,10,13H2,1H3/t16-/m0/s1
InChIKeyRTCVSCICGANNSO-INIZCTEOSA-N
MW359.42 g/mol
LogP4.46
Rot. Bonds4

About [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone

[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (PubChem CID 95545441) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
PubChem CID95545441
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)c(O)c1
InChIInChI=1S/C21H23F2NO2/c1-14-4-8-17(20(25)11-14)21(26)24-10-2-3-16(13-24)6-5-15-7-9-18(22)19(23)12-15/h4,7-9,11-12,16,25H,2-3,5-6,10,13H2,1H3/t16-/m0/s1
InChIKeyRTCVSCICGANNSO-INIZCTEOSA-N
XLogP4.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 95502942
5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95476499
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25455738
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
3-[(3R)-1-(2-fluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 97161540
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42298601
[3-(2-hydroxyethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 62371639
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
4-[(3R)-3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
CID 95558519

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone (CID 95545441) is [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)c(O)c1.
What is the InChIKey of [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
The InChIKey is RTCVSCICGANNSO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-14-4-8-17(20(25)11-14)21(26)24-10-2-3-16(13-24)6-5-15-7-9-18(22)19(23)12-15/h4,7-9,11-12,16,25H,2-3,5-6,10,13H2,1H3/t16-/m0/s1.
What are the key properties of [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone?
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone has a molecular weight of 359.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 95545441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).