1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C31H26F3N3O — CID 161034103

IUPAC1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ccc(-c2nc3c(c(Nc4cc(C(=O)Cc5cccc(C(F)(F)F)c5)ccc4C)n2)CC=C3)cc1
InChIInChI=1S/C31H26F3N3O/c1-3-20-11-14-22(15-12-20)29-35-26-9-5-8-25(26)30(37-29)36-27-18-23(13-10-19(27)2)28(38)17-21-6-4-7-24(16-21)31(32,33)34/h4-7,9-16,18H,3,8,17H2,1-2H3,(H,35,36,37)
InChIKeyCTLISLSSHKMGKJ-UHFFFAOYSA-N
MW513.56 g/mol
LogP7.77
Rot. Bonds7

About 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161034103) has the molecular formula C31H26F3N3O and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID161034103
Molecular FormulaC31H26F3N3O
Molecular Weight513.56 g/mol
Exact Mass513.20
IUPAC Name1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1ccc(-c2nc3c(c(Nc4cc(C(=O)Cc5cccc(C(F)(F)F)c5)ccc4C)n2)CC=C3)cc1
InChIInChI=1S/C31H26F3N3O/c1-3-20-11-14-22(15-12-20)29-35-26-9-5-8-25(26)30(37-29)36-27-18-23(13-10-19(27)2)28(38)17-21-6-4-7-24(16-21)31(32,33)34/h4-7,9-16,18H,3,8,17H2,1-2H3,(H,35,36,37)
InChIKeyCTLISLSSHKMGKJ-UHFFFAOYSA-N
XLogP7.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone 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-[4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 164981658
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
2-[4-methyl-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 157053328
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 22947144
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 160570810
1-[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 148760509
6-[2-[3-(trifluoromethyl)phenyl]acetyl]-2H-phthalazin-1-one
CID 58447239
1-[4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 148630828
1-(4-ethylphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione;1-(4-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]propane-1,3-dione
CID 91590027
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 161034103) is 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is CCc1ccc(-c2nc3c(c(Nc4cc(C(=O)Cc5cccc(C(F)(F)F)c5)ccc4C)n2)CC=C3)cc1.
What is the InChIKey of 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CTLISLSSHKMGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O/c1-3-20-11-14-22(15-12-20)29-35-26-9-5-8-25(26)30(37-29)36-27-18-23(13-10-19(27)2)28(38)17-21-6-4-7-24(16-21)31(32,33)34/h4-7,9-16,18H,3,8,17H2,1-2H3,(H,35,36,37).
What are the key properties of 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 513.56 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(4-ethylphenyl)-5H-cyclopenta[d]pyrimidin-4-yl]amino]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161034103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).