[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C28H32FN5O2 — CID 134801868

IUPAC[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCCCC2C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C28H32FN5O2/c1-36-26-11-10-23(29)19-24(26)22-8-6-21(7-9-22)20-34-14-3-2-5-25(34)27(35)32-15-17-33(18-16-32)28-30-12-4-13-31-28/h4,6-13,19,25H,2-3,5,14-18,20H2,1H3
InChIKeyAKWLYHJBJWXCRG-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.99
Rot. Bonds6

About [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 134801868) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID134801868
Molecular FormulaC28H32FN5O2
Molecular Weight489.60 g/mol
Exact Mass489.25
IUPAC Name[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(F)cc1-c1ccc(CN2CCCCC2C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C28H32FN5O2/c1-36-26-11-10-23(29)19-24(26)22-8-6-21(7-9-22)20-34-14-3-2-5-25(34)27(35)32-15-17-33(18-16-32)28-30-12-4-13-31-28/h4,6-13,19,25H,2-3,5,14-18,20H2,1H3
InChIKeyAKWLYHJBJWXCRG-UHFFFAOYSA-N
XLogP3.99
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 134801868) is [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is COc1ccc(F)cc1-c1ccc(CN2CCCCC2C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is AKWLYHJBJWXCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-36-26-11-10-23(29)19-24(26)22-8-6-21(7-9-22)20-34-14-3-2-5-25(34)27(35)32-15-17-33(18-16-32)28-30-12-4-13-31-28/h4,6-13,19,25H,2-3,5,14-18,20H2,1H3.
What are the key properties of [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 489.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 134801868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).