1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one

C31H28F4N4O2 — CID 149217520

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1C
InChIInChI=1S/C31H28F4N4O2/c1-4-28(41)27-18-24(8-5-19(27)2)37-30-36-12-11-29(38-30)39(3)25-9-6-20(7-10-25)15-26(40)16-21-13-22(31(33,34)35)17-23(32)14-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38)
InChIKeyXHUHUNZEROHCEX-UHFFFAOYSA-N
MW564.58 g/mol
LogP7.40
Rot. Bonds10

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one (PubChem CID 149217520) has the molecular formula C31H28F4N4O2 and a molecular weight of 564.58 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
PubChem CID149217520
Molecular FormulaC31H28F4N4O2
Molecular Weight564.58 g/mol
Exact Mass564.21
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one
SMILESCCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1C
InChIInChI=1S/C31H28F4N4O2/c1-4-28(41)27-18-24(8-5-19(27)2)37-30-36-12-11-29(38-30)39(3)25-9-6-20(7-10-25)15-26(40)16-21-13-22(31(33,34)35)17-23(32)14-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38)
InChIKeyXHUHUNZEROHCEX-UHFFFAOYSA-N
XLogP7.40
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one 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

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]propan-2-one
CID 159689692
1-[4-[[2-(4-methoxy-3-propanoylanilino)pyrimidin-4-yl]-methylamino]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]propan-2-one
CID 159344321
1-[4-[methyl-[2-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one
CID 159478859
4-[4-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]-N-methylanilino]-2-[3-(sulfinoamino)anilino]pyrimidine
CID 157495271
1-[5-[[4-(4-amino-N-methylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylphenyl]propan-1-one
CID 158161368
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
2-N-(3,4-dimethylphenyl)-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112902020
4-[N-methyl-4-[3-methyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]butyl]anilino]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 162052260
1-[4-[methyl-[2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10289716
4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[2-(sulfinoamino)anilino]pyrimidine
CID 158334206
[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate
CID 122456560
1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one (CID 149217520) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one is CCC(=O)c1cc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1C.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one?
The InChIKey is XHUHUNZEROHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O2/c1-4-28(41)27-18-24(8-5-19(27)2)37-30-36-12-11-29(38-30)39(3)25-9-6-20(7-10-25)15-26(40)16-21-13-22(31(33,34)35)17-23(32)14-21/h5-14,17-18H,4,15-16H2,1-3H3,(H,36,37,38).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one has a molecular weight of 564.58 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[methyl-[2-(4-methyl-3-propanoylanilino)pyrimidin-4-yl]amino]phenyl]propan-2-one is sourced from PubChem (CID 149217520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).