5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one

C28H31Cl2N3O — CID 91420132

IUPAC5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one
SMILESCc1cccc(N2CC(CCN(C)[C@H](C)c3ccccc3)(c3ccc(Cl)c(Cl)c3)CCC2=O)n1
InChIInChI=1S/C28H31Cl2N3O/c1-20-8-7-11-26(31-20)33-19-28(15-14-27(33)34,23-12-13-24(29)25(30)18-23)16-17-32(3)21(2)22-9-5-4-6-10-22/h4-13,18,21H,14-17,19H2,1-3H3/t21-,28?/m1/s1
InChIKeyVMVBFHWLGLJGKT-IHKRANBOSA-N
MW496.48 g/mol
LogP6.84
Rot. Bonds7

About 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one

5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one (PubChem CID 91420132) has the molecular formula C28H31Cl2N3O and a molecular weight of 496.48 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one
PubChem CID91420132
Molecular FormulaC28H31Cl2N3O
Molecular Weight496.48 g/mol
Exact Mass495.18
IUPAC Name5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one
SMILESCc1cccc(N2CC(CCN(C)[C@H](C)c3ccccc3)(c3ccc(Cl)c(Cl)c3)CCC2=O)n1
InChIInChI=1S/C28H31Cl2N3O/c1-20-8-7-11-26(31-20)33-19-28(15-14-27(33)34,23-12-13-24(29)25(30)18-23)16-17-32(3)21(2)22-9-5-4-6-10-22/h4-13,18,21H,14-17,19H2,1-3H3/t21-,28?/m1/s1
InChIKeyVMVBFHWLGLJGKT-IHKRANBOSA-N
XLogP6.84
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?
The IUPAC name of 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one (CID 91420132) is 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?
The canonical SMILES for 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one is Cc1cccc(N2CC(CCN(C)[C@H](C)c3ccccc3)(c3ccc(Cl)c(Cl)c3)CCC2=O)n1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?
The InChIKey is VMVBFHWLGLJGKT-IHKRANBOSA-N. The full InChI is InChI=1S/C28H31Cl2N3O/c1-20-8-7-11-26(31-20)33-19-28(15-14-27(33)34,23-12-13-24(29)25(30)18-23)16-17-32(3)21(2)22-9-5-4-6-10-22/h4-13,18,21H,14-17,19H2,1-3H3/t21-,28?/m1/s1.
What are the key properties of 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one?
5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one has a molecular weight of 496.48 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-5-[2-[methyl-[(1R)-1-phenylethyl]amino]ethyl]-1-(6-methyl-2-pyridinyl)piperidin-2-one is sourced from PubChem (CID 91420132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).