[(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone

C20H28ClFN2O — CID 170614347

IUPAC[(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone
SMILESCCN1CCCC1C(=O)N1CCC(c2c(C)cc(Cl)cc2F)[C@H](C)C1
InChIInChI=1S/C20H28ClFN2O/c1-4-23-8-5-6-18(23)20(25)24-9-7-16(14(3)12-24)19-13(2)10-15(21)11-17(19)22/h10-11,14,16,18H,4-9,12H2,1-3H3/t14-,16?,18?/m1/s1
InChIKeyLULJUUNYCOLEME-MXWWQKGMSA-N
MW366.91 g/mol
LogP4.22
Rot. Bonds3

About [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone

[(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone (PubChem CID 170614347) has the molecular formula C20H28ClFN2O and a molecular weight of 366.91 g/mol. Its IUPAC name is [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone
PubChem CID170614347
Molecular FormulaC20H28ClFN2O
Molecular Weight366.91 g/mol
Exact Mass366.19
IUPAC Name[(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone
SMILESCCN1CCCC1C(=O)N1CCC(c2c(C)cc(Cl)cc2F)[C@H](C)C1
InChIInChI=1S/C20H28ClFN2O/c1-4-23-8-5-6-18(23)20(25)24-9-7-16(14(3)12-24)19-13(2)10-15(21)11-17(19)22/h10-11,14,16,18H,4-9,12H2,1-3H3/t14-,16?,18?/m1/s1
InChIKeyLULJUUNYCOLEME-MXWWQKGMSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.91
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(2-(18F)fluoroethyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 70690424
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-(3-(18F)fluoropropyl)-N,N-dimethyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 70690425
(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 162646372
(R)-5-(3-(4-(4-chloro-5-fluoro-2-methylphenyl) piperidin-1-yl)-3-oxopropyl) imidazolidine-2,4-dione
CID 132220220
5-(3-(4-(4-Chloro-5-fluoro-2-methylphenyl) piperidin-1-yl)-3-oxopropyl)-5-methyl-imidazolidine-2,4-dione
CID 132220667
5-(3-(4-(4-Chloro-2-methylphenyl) piperidin-1-yl)-3-oxopropyl)-5-methyl-imidazolidine-2,4-dione
CID 132211372
(R)-5-(3-(4-(4-chloro-2-methylphenyl) piperidin-1-yl)-3-oxopropyl) imidazolidine-2,4-dione
CID 132211637
[(2S)-1-ethylpyrrolidin-2-yl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 9880037
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 23653936
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[4-fluoro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 23653937
(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2R)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 23654035
(2R)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[4-[4-chloro-2-[(2S)-2-(pyrrolidin-1-ylmethyl)butyl]phenyl]piperidin-1-yl]propan-1-one
CID 23654036

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone?
The IUPAC name of [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone (CID 170614347) is [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone?
The canonical SMILES for [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone is CCN1CCCC1C(=O)N1CCC(c2c(C)cc(Cl)cc2F)[C@H](C)C1.
What is the InChIKey of [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone?
The InChIKey is LULJUUNYCOLEME-MXWWQKGMSA-N. The full InChI is InChI=1S/C20H28ClFN2O/c1-4-23-8-5-6-18(23)20(25)24-9-7-16(14(3)12-24)19-13(2)10-15(21)11-17(19)22/h10-11,14,16,18H,4-9,12H2,1-3H3/t14-,16?,18?/m1/s1.
What are the key properties of [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone?
[(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone has a molecular weight of 366.91 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(4-chloro-2-fluoro-6-methylphenyl)-3-methylpiperidin-1-yl]-(1-ethylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 170614347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).