ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate

C29H31F3N4O3 — CID 46131496

IUPACethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C29H31F3N4O3/c1-3-39-26(38)13-12-25(37)35-14-16-36(17-15-35)28-24(18-21-8-5-4-6-9-21)20(2)33-27(34-28)22-10-7-11-23(19-22)29(30,31)32/h4-11,19H,3,12-18H2,1-2H3
InChIKeyAAOSMQIYEMCCQN-UHFFFAOYSA-N
MW540.59 g/mol
LogP5.05
Rot. Bonds8

About ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 46131496) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
PubChem CID46131496
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Nameethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C29H31F3N4O3/c1-3-39-26(38)13-12-25(37)35-14-16-36(17-15-35)28-24(18-21-8-5-4-6-9-21)20(2)33-27(34-28)22-10-7-11-23(19-22)29(30,31)32/h4-11,19H,3,12-18H2,1-2H3
InChIKeyAAOSMQIYEMCCQN-UHFFFAOYSA-N
XLogP5.05
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate (CID 46131496) is ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(c2nc(-c3cccc(C(F)(F)F)c3)nc(C)c2Cc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is AAOSMQIYEMCCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-3-39-26(38)13-12-25(37)35-14-16-36(17-15-35)28-24(18-21-8-5-4-6-9-21)20(2)33-27(34-28)22-10-7-11-23(19-22)29(30,31)32/h4-11,19H,3,12-18H2,1-2H3.
What are the key properties of ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 540.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 46131496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).