1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

C28H31F3N4O2 — CID 83284454

IUPAC1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O2/c1-19(2)27(36)35-14-12-34(13-15-35)26-23(17-20-8-7-11-22(16-20)28(29,30)31)24(18-37-3)32-25(33-26)21-9-5-4-6-10-21/h4-11,16,19H,12-15,17-18H2,1-3H3
InChIKeyIUPGZQJNYNJUHT-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.20
Rot. Bonds7

About 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 83284454) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID83284454
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCOCc1nc(-c2ccccc2)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O2/c1-19(2)27(36)35-14-12-34(13-15-35)26-23(17-20-8-7-11-22(16-20)28(29,30)31)24(18-37-3)32-25(33-26)21-9-5-4-6-10-21/h4-11,16,19H,12-15,17-18H2,1-3H3
InChIKeyIUPGZQJNYNJUHT-UHFFFAOYSA-N
XLogP5.20
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 83284454) is 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is COCc1nc(-c2ccccc2)nc(N2CCN(C(=O)C(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is IUPGZQJNYNJUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-19(2)27(36)35-14-12-34(13-15-35)26-23(17-20-8-7-11-22(16-20)28(29,30)31)24(18-37-3)32-25(33-26)21-9-5-4-6-10-21/h4-11,16,19H,12-15,17-18H2,1-3H3.
What are the key properties of 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 512.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methoxymethyl)-2-phenyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 83284454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).