[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone

C21H31FN2O2 — CID 173145293

IUPAC[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone
SMILESCOCCC1CNC[C@@H](C(=O)N2CCCCC2)C1c1cccc(F)c1C
InChIInChI=1S/C21H31FN2O2/c1-15-17(7-6-8-19(15)22)20-16(9-12-26-2)13-23-14-18(20)21(25)24-10-4-3-5-11-24/h6-8,16,18,20,23H,3-5,9-14H2,1-2H3/t16?,18-,20?/m1/s1
InChIKeyCUUOPDQMYFIMND-KGXSXCIVSA-N
MW362.49 g/mol
LogP3.10
Rot. Bonds5

About [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone

[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone (PubChem CID 173145293) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone
PubChem CID173145293
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone
SMILESCOCCC1CNC[C@@H](C(=O)N2CCCCC2)C1c1cccc(F)c1C
InChIInChI=1S/C21H31FN2O2/c1-15-17(7-6-8-19(15)22)20-16(9-12-26-2)13-23-14-18(20)21(25)24-10-4-3-5-11-24/h6-8,16,18,20,23H,3-5,9-14H2,1-2H3/t16?,18-,20?/m1/s1
InChIKeyCUUOPDQMYFIMND-KGXSXCIVSA-N
XLogP3.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 69173256
5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
CID 69174513
3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidin-1-yl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 69174547
1-[(3R,4R,5R)-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-5-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 68882971
[(3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(piperidine-1-carbonyl)-1-(4,4,4-trifluorobutyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 69185705
(5R,6R)-6-(2-fluorophenyl)-1-(2-methoxyethyl)-5-(pyrrolidine-1-carbonyl)piperidin-2-one
CID 110086886
4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-2-methyl-5-(piperidine-1-carbonyl)piperidine-1-carboxylic acid
CID 68881069
3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-3-(2-methoxyethyl)-5-propanoylpiperidin-3-yl]propanal
CID 87723095
(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
CID 69173276
azepan-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene
CID 169240229
[4-(4-methylphenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 42656377
[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone
CID 69173153

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone (CID 173145293) is [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone is COCCC1CNC[C@@H](C(=O)N2CCCCC2)C1c1cccc(F)c1C.
What is the InChIKey of [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone?
The InChIKey is CUUOPDQMYFIMND-KGXSXCIVSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-15-17(7-6-8-19(15)22)20-16(9-12-26-2)13-23-14-18(20)21(25)24-10-4-3-5-11-24/h6-8,16,18,20,23H,3-5,9-14H2,1-2H3/t16?,18-,20?/m1/s1.
What are the key properties of [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone?
[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone has a molecular weight of 362.49 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 173145293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).