[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

C30H26F3N5O3 — CID 122190871

IUPAC[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C30H26F3N5O3/c1-41-25-11-9-24(10-12-25)36-27-18-26(34-19-35-27)20-5-7-21(8-6-20)28(39)37-13-15-38(16-14-37)29(40)22-3-2-4-23(17-22)30(31,32)33/h2-12,17-19H,13-16H2,1H3,(H,34,35,36)
InChIKeyYQCOAGYQZCTMBM-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.51
Rot. Bonds6

About [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone

[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 122190871) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID122190871
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Name[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)cc1
InChIInChI=1S/C30H26F3N5O3/c1-41-25-11-9-24(10-12-25)36-27-18-26(34-19-35-27)20-5-7-21(8-6-20)28(39)37-13-15-38(16-14-37)29(40)22-3-2-4-23(17-22)30(31,32)33/h2-12,17-19H,13-16H2,1H3,(H,34,35,36)
InChIKeyYQCOAGYQZCTMBM-UHFFFAOYSA-N
XLogP5.51
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (CID 122190871) is [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is COc1ccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)cc1.
What is the InChIKey of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is YQCOAGYQZCTMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-41-25-11-9-24(10-12-25)36-27-18-26(34-19-35-27)20-5-7-21(8-6-20)28(39)37-13-15-38(16-14-37)29(40)22-3-2-4-23(17-22)30(31,32)33/h2-12,17-19H,13-16H2,1H3,(H,34,35,36).
What are the key properties of [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
[4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 561.56 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 122190871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).