(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone

C27H30ClN3O2 — CID 171834518

IUPAC(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
SMILESCN(C)[C@@H](C(=O)N1CCC(c2cccc(-c3ccc(CO)nc3)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O2/c1-30(2)26(20-6-9-24(28)10-7-20)27(33)31-14-12-19(13-15-31)21-4-3-5-22(16-21)23-8-11-25(18-32)29-17-23/h3-11,16-17,19,26,32H,12-15,18H2,1-2H3/t26-/m1/s1
InChIKeyZYJVKWXMGQJDGG-AREMUKBSSA-N
MW464.01 g/mol
LogP4.90
Rot. Bonds6

About (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone

(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone (PubChem CID 171834518) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
PubChem CID171834518
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
SMILESCN(C)[C@@H](C(=O)N1CCC(c2cccc(-c3ccc(CO)nc3)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O2/c1-30(2)26(20-6-9-24(28)10-7-20)27(33)31-14-12-19(13-15-31)21-4-3-5-22(16-21)23-8-11-25(18-32)29-17-23/h3-11,16-17,19,26,32H,12-15,18H2,1-2H3/t26-/m1/s1
InChIKeyZYJVKWXMGQJDGG-AREMUKBSSA-N
XLogP4.90
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone
CID 171834481
[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 171834548
methyl 4-[[4-[1-[2-(4-chlorophenyl)-2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 171683523
2-amino-3-(4-chlorophenyl)-1-[4-(3-phenylphenyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 69237841
1-[2-(3-chlorophenyl)-2-(dimethylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119353706
4-(3-phenylphenyl)piperidine-1-carboxylic acid
CID 151080045
(2R)-2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(4-methylphenyl)ethanone
CID 97129286
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 97207855
2-(4-chlorophenyl)-N-[4-[1-[3-(difluoromethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-2-(dimethylamino)acetamide
CID 171681815
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
2-chloro-N-[5-(3-cyclopropylphenyl)-2-pyridinyl]pyrimidine-5-carboxamide
CID 162697161
2-(dimethylamino)-2-(4-methylphenyl)-1-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]ethanone
CID 91775854

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone (CID 171834518) is (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone is CN(C)[C@@H](C(=O)N1CCC(c2cccc(-c3ccc(CO)nc3)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
The InChIKey is ZYJVKWXMGQJDGG-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-30(2)26(20-6-9-24(28)10-7-20)27(33)31-14-12-19(13-15-31)21-4-3-5-22(16-21)23-8-11-25(18-32)29-17-23/h3-11,16-17,19,26,32H,12-15,18H2,1-2H3/t26-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone?
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone has a molecular weight of 464.01 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-(dimethylamino)-1-[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 171834518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).