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

C30H26F3N5O3 — CID 118722080

IUPAC[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCOc1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)c1
InChIInChI=1S/C30H26F3N5O3/c1-41-25-7-3-6-24(17-25)36-27-18-26(34-19-35-27)20-8-10-21(11-9-20)28(39)37-12-14-38(15-13-37)29(40)22-4-2-5-23(16-22)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,34,35,36)
InChIKeyMWMOJZRZZPVCMD-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.51
Rot. Bonds6

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

[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (PubChem CID 118722080) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
PubChem CID118722080
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Name[4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
SMILESCOc1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)c1
InChIInChI=1S/C30H26F3N5O3/c1-41-25-7-3-6-24(17-25)36-27-18-26(34-19-35-27)20-8-10-21(11-9-20)28(39)37-12-14-38(15-13-37)29(40)22-4-2-5-23(16-22)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,34,35,36)
InChIKeyMWMOJZRZZPVCMD-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone (CID 118722080) is [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is COc1cccc(Nc2cc(-c3ccc(C(=O)N4CCN(C(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)ncn2)c1.
What is the InChIKey of [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
The InChIKey is MWMOJZRZZPVCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-41-25-7-3-6-24(17-25)36-27-18-26(34-19-35-27)20-8-10-21(11-9-20)28(39)37-12-14-38(15-13-37)29(40)22-4-2-5-23(16-22)30(31,32)33/h2-11,16-19H,12-15H2,1H3,(H,34,35,36).
What are the key properties of [4-[6-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone?
[4-[6-(3-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-(3-methoxyanilino)pyrimidin-4-yl]phenyl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118722080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).