methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate

C23H25ClFNO3 — CID 59878462

IUPACmethyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CN(CCCC(=O)c2ccc(F)cc2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClFNO3/c1-29-23(28)21-15-26(14-12-20(21)16-4-8-18(24)9-5-16)13-2-3-22(27)17-6-10-19(25)11-7-17/h4-11,20-21H,2-3,12-15H2,1H3
InChIKeyNTRJPVVVKBGNIN-UHFFFAOYSA-N
MW417.91 g/mol
LogP4.72
Rot. Bonds7

About methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate

methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate (PubChem CID 59878462) has the molecular formula C23H25ClFNO3 and a molecular weight of 417.91 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
PubChem CID59878462
Molecular FormulaC23H25ClFNO3
Molecular Weight417.91 g/mol
Exact Mass417.15
IUPAC Namemethyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CN(CCCC(=O)c2ccc(F)cc2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClFNO3/c1-29-23(28)21-15-26(14-12-20(21)16-4-8-18(24)9-5-16)13-2-3-22(27)17-6-10-19(25)11-7-17/h4-11,20-21H,2-3,12-15H2,1H3
InChIKeyNTRJPVVVKBGNIN-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,4S)-4-(4-chlorophenyl)-1-(3-ethoxy-3-oxopropyl)piperidine-3-carboxylate
CID 11100300
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
[(3S)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560244
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyrrolidin-3-yl] N-methylcarbamate
CID 95560243
1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739839
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543
4-[2-(4-chlorophenyl)-4-hydroxypiperazin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 139950944
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
1-[4-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]piperidin-3-yl]ethanone;trihydrochloride
CID 24841961
1-(4-fluorophenyl)-4-[(3S)-3-(3-methoxyphenoxy)pyrrolidin-1-yl]butan-1-one
CID 95560254
methyl (3R)-1-(4-chlorobutyl)-4-(4-chlorophenyl)piperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-(3-chloropropyl)piperidine-3-carboxylate;methyl (3R)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate;methyl (3R)-4-(4-chlorophenyl)-1-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propyl]piperidine-3-carboxylate;methyl 4-(4-chlorophenyl)-1-[3-[2-sulfanylethyl-[2-(2-sulfanylethylamino)ethyl]amino]propyl]piperidine-3-carboxylate
CID 161174128
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate?
The IUPAC name of methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate (CID 59878462) is methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate is COC(=O)C1CN(CCCC(=O)c2ccc(F)cc2)CCC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate?
The InChIKey is NTRJPVVVKBGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFNO3/c1-29-23(28)21-15-26(14-12-20(21)16-4-8-18(24)9-5-16)13-2-3-22(27)17-6-10-19(25)11-7-17/h4-11,20-21H,2-3,12-15H2,1H3.
What are the key properties of methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate?
methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate has a molecular weight of 417.91 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidine-3-carboxylate is sourced from PubChem (CID 59878462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).