[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone

C33H38Cl2N2O — CID 21300148

IUPAC[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
SMILESCC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C33H38Cl2N2O/c1-32(27-12-6-3-7-13-27)18-22-36(23-19-32)20-8-16-33(28-14-15-29(34)30(35)24-28)17-9-21-37(25-33)31(38)26-10-4-2-5-11-26/h2-7,10-15,24H,8-9,16-23,25H2,1H3
InChIKeyFIPJENREAWUPQJ-UHFFFAOYSA-N
MW549.59 g/mol
LogP8.00
Rot. Bonds7

About [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone

[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone (PubChem CID 21300148) has the molecular formula C33H38Cl2N2O and a molecular weight of 549.59 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
PubChem CID21300148
Molecular FormulaC33H38Cl2N2O
Molecular Weight549.59 g/mol
Exact Mass548.24
IUPAC Name[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
SMILESCC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1
InChIInChI=1S/C33H38Cl2N2O/c1-32(27-12-6-3-7-13-27)18-22-36(23-19-32)20-8-16-33(28-14-15-29(34)30(35)24-28)17-9-21-37(25-33)31(38)26-10-4-2-5-11-26/h2-7,10-15,24H,8-9,16-23,25H2,1H3
InChIKeyFIPJENREAWUPQJ-UHFFFAOYSA-N
XLogP8.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
2-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]oxyethyl acetate;hydrochloride
CID 22741788
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
CID 22741815
[3-(3,4-dimethylphenyl)-3-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 10279216
3-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 23294214
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
1-[3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-3-methylbut-2-en-1-one
CID 100991092
3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 54045668

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone (CID 21300148) is [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone is CC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone?
The InChIKey is FIPJENREAWUPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl2N2O/c1-32(27-12-6-3-7-13-27)18-22-36(23-19-32)20-8-16-33(28-14-15-29(34)30(35)24-28)17-9-21-37(25-33)31(38)26-10-4-2-5-11-26/h2-7,10-15,24H,8-9,16-23,25H2,1H3.
What are the key properties of [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone?
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 549.59 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 21300148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).