1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone

C23H21Cl2N3O — CID 171989085

IUPAC1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(c2nccc(-c3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C23H21Cl2N3O/c1-16(29)23(17-5-3-2-4-6-17)10-13-28(14-11-23)22-26-12-9-21(27-22)19-8-7-18(24)15-20(19)25/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyGAMCPQCDNWHPCV-UHFFFAOYSA-N
MW426.35 g/mol
LogP5.58
Rot. Bonds4

About 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone

1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone (PubChem CID 171989085) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone
PubChem CID171989085
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(c2nccc(-c3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C23H21Cl2N3O/c1-16(29)23(17-5-3-2-4-6-17)10-13-28(14-11-23)22-26-12-9-21(27-22)19-8-7-18(24)15-20(19)25/h2-9,12,15H,10-11,13-14H2,1H3
InChIKeyGAMCPQCDNWHPCV-UHFFFAOYSA-N
XLogP5.58
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone (CID 171989085) is 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone is CC(=O)C1(c2ccccc2)CCN(c2nccc(-c3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone?
The InChIKey is GAMCPQCDNWHPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c1-16(29)23(17-5-3-2-4-6-17)10-13-28(14-11-23)22-26-12-9-21(27-22)19-8-7-18(24)15-20(19)25/h2-9,12,15H,10-11,13-14H2,1H3.
What are the key properties of 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone?
1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 426.35 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2,4-dichlorophenyl)pyrimidin-2-yl]-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 171989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).