1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride

C52H65Cl3N2O6 — CID 157071295

IUPAC1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride
SMILESCC(C)CC(=O)Cl.COc1ccc(C2CCN(C(=O)CC(C)C)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1.COc1ccc(C2CCNC[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClNO3.C21H24ClNO2.C5H9ClO/c1-18(2)14-26(30)28-13-12-25(20-6-10-24(31-3)11-7-20)21(17-28)16-23(29)15-19-4-8-22(27)9-5-19;1-25-20-8-4-16(5-9-20)21-10-11-23-14-17(21)13-19(24)12-15-2-6-18(22)7-3-15;1-4(2)3-5(6)7/h4-11,18,21,25H,12-17H2,1-3H3;2-9,17,21,23H,10-14H2,1H3;4H,3H2,1-2H3/t21-,25?;17-,21?;/m11./s1
InChIKeyACLRDUYASDMFCK-AKSTYJFFSA-N
MW920.46 g/mol
LogP11.57
Rot. Bonds16

About 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride

1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride (PubChem CID 157071295) has the molecular formula C52H65Cl3N2O6 and a molecular weight of 920.46 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride
PubChem CID157071295
Molecular FormulaC52H65Cl3N2O6
Molecular Weight920.46 g/mol
Exact Mass918.39
IUPAC Name1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride
SMILESCC(C)CC(=O)Cl.COc1ccc(C2CCN(C(=O)CC(C)C)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1.COc1ccc(C2CCNC[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H32ClNO3.C21H24ClNO2.C5H9ClO/c1-18(2)14-26(30)28-13-12-25(20-6-10-24(31-3)11-7-20)21(17-28)16-23(29)15-19-4-8-22(27)9-5-19;1-25-20-8-4-16(5-9-20)21-10-11-23-14-17(21)13-19(24)12-15-2-6-18(22)7-3-15;1-4(2)3-5(6)7/h4-11,18,21,25H,12-17H2,1-3H3;2-9,17,21,23H,10-14H2,1H3;4H,3H2,1-2H3/t21-,25?;17-,21?;/m11./s1
InChIKeyACLRDUYASDMFCK-AKSTYJFFSA-N
XLogP11.57
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.46
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride with MolForge

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Related Compounds

1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2-methylpropan-1-one
CID 162196869
1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-2,2-difluoropropan-1-one
CID 157133673
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
(3R,4S)-4-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]piperidine
CID 54239492
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
2,5-dichloro-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]benzamide
CID 108554575
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride (CID 157071295) is 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride is CC(C)CC(=O)Cl.COc1ccc(C2CCN(C(=O)CC(C)C)C[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1.COc1ccc(C2CCNC[C@H]2CC(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride?
The InChIKey is ACLRDUYASDMFCK-AKSTYJFFSA-N. The full InChI is InChI=1S/C26H32ClNO3.C21H24ClNO2.C5H9ClO/c1-18(2)14-26(30)28-13-12-25(20-6-10-24(31-3)11-7-20)21(17-28)16-23(29)15-19-4-8-22(27)9-5-19;1-25-20-8-4-16(5-9-20)21-10-11-23-14-17(21)13-19(24)12-15-2-6-18(22)7-3-15;1-4(2)3-5(6)7/h4-11,18,21,25H,12-17H2,1-3H3;2-9,17,21,23H,10-14H2,1H3;4H,3H2,1-2H3/t21-,25?;17-,21?;/m11./s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride?
1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride has a molecular weight of 920.46 g/mol, XLogP of 11.57, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3S)-4-(4-methoxyphenyl)piperidin-3-yl]propan-2-one;1-[(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-4-(4-methoxyphenyl)piperidin-1-yl]-3-methylbutan-1-one;3-methylbutanoyl chloride is sourced from PubChem (CID 157071295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).