[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone

C23H22ClN3O2 — CID 15951120

IUPAC[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESCOc1cc(-c2cccc(Cl)c2)ccc1C(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H22ClN3O2/c1-29-21-15-18(17-4-2-5-19(24)14-17)6-7-20(21)22(28)16-8-12-27(13-9-16)23-25-10-3-11-26-23/h2-7,10-11,14-16H,8-9,12-13H2,1H3
InChIKeyXKDZRRGFTFRSHO-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.90
Rot. Bonds5

About [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone

[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 15951120) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
PubChem CID15951120
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESCOc1cc(-c2cccc(Cl)c2)ccc1C(=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H22ClN3O2/c1-29-21-15-18(17-4-2-5-19(24)14-17)6-7-20(21)22(28)16-8-12-27(13-9-16)23-25-10-3-11-26-23/h2-7,10-11,14-16H,8-9,12-13H2,1H3
InChIKeyXKDZRRGFTFRSHO-UHFFFAOYSA-N
XLogP4.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 15951120) is [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is COc1cc(-c2cccc(Cl)c2)ccc1C(=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The InChIKey is XKDZRRGFTFRSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-29-21-15-18(17-4-2-5-19(24)14-17)6-7-20(21)22(28)16-8-12-27(13-9-16)23-25-10-3-11-26-23/h2-7,10-11,14-16H,8-9,12-13H2,1H3.
What are the key properties of [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
[4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 407.90 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)-2-methoxyphenyl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 15951120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).