[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

Related Compounds

N-(2-hydroxyethyl)-3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)benzamide
CID 44129660
Gnf-2
CID 5311510
Dclk1-IN-1
CID 134457640
Pyridinyl pyrimidine 40
CID 11655925
[2-Azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone
CID 137333967
N-(2,6-difluorophenyl)-3-(3-(2-(3-(2-(dimethylamino)ethoxy)phenylamino)pyrimidin-4-yl)imidazo[1,2-a]pyridin-2-yl)benzamide
CID 44571810
N-[3-[6-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 72202930
N-(2,6-dimethylphenyl)-4-[[4-propyl-6-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724859
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166

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).