4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile

C27H23F3N6O — CID 158006379

IUPAC4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
SMILESC=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1
InChIInChI=1S/C27H23F3N6O/c1-18(34-22-6-8-23(9-7-22)37-27(28,29)30)35-10-12-36(13-11-35)26-24-14-21(15-25(24)32-17-33-26)20-4-2-19(16-31)3-5-20/h2-9,14,17,34H,1,10-13,15H2
InChIKeyOTCQKHNHQMTKKJ-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.05
Rot. Bonds6

About 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile

4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (PubChem CID 158006379) has the molecular formula C27H23F3N6O and a molecular weight of 504.52 g/mol. Its IUPAC name is 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
PubChem CID158006379
Molecular FormulaC27H23F3N6O
Molecular Weight504.52 g/mol
Exact Mass504.19
IUPAC Name4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
SMILESC=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1
InChIInChI=1S/C27H23F3N6O/c1-18(34-22-6-8-23(9-7-22)37-27(28,29)30)35-10-12-36(13-11-35)26-24-14-21(15-25(24)32-17-33-26)20-4-2-19(16-31)3-5-20/h2-9,14,17,34H,1,10-13,15H2
InChIKeyOTCQKHNHQMTKKJ-UHFFFAOYSA-N
XLogP5.05
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 158683851
4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 160592025
4-[6-(4-cyanophenyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
CID 157171097
4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90115039
1-[2-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-1-methylimidazol-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59763844
(2S)-N-(3-chloro-4-fluorophenyl)-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-N-[4-(1,1-difluoroethoxy)phenyl]-2-methyl-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide;(2S)-2-methyl-N-[(4-methylphenyl)methyl]-4-(6-pyridin-4-yl-7H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 157170639
4-[4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
CID 157468204
4-[3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 68595845
1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275486
1-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 11280957
1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 90545107
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4-cyanophenoxy)acetate
CID 7843207

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile (CID 158006379) is 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is C=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3c2C=C(c2ccc(C#N)cc2)C3)CC1.
What is the InChIKey of 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
The InChIKey is OTCQKHNHQMTKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O/c1-18(34-22-6-8-23(9-7-22)37-27(28,29)30)35-10-12-36(13-11-35)26-24-14-21(15-25(24)32-17-33-26)20-4-2-19(16-31)3-5-20/h2-9,14,17,34H,1,10-13,15H2.
What are the key properties of 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile?
4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile has a molecular weight of 504.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 158006379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).