4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C25H23F3N6O3 — CID 160592025

IUPAC4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCOc1cc(C2=Cc3c(ncnc3N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)C2)ccn1
InChIInChI=1S/C25H23F3N6O3/c1-36-22-14-16(6-7-29-22)17-12-20-21(13-17)30-15-31-23(20)33-8-10-34(11-9-33)24(35)32-18-2-4-19(5-3-18)37-25(26,27)28/h2-7,12,14-15H,8-11,13H2,1H3,(H,32,35)
InChIKeyRDDOHWLYKUBDLL-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.23
Rot. Bonds5

About 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 160592025) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID160592025
Molecular FormulaC25H23F3N6O3
Molecular Weight512.49 g/mol
Exact Mass512.18
IUPAC Name4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESCOc1cc(C2=Cc3c(ncnc3N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)C2)ccn1
InChIInChI=1S/C25H23F3N6O3/c1-36-22-14-16(6-7-29-22)17-12-20-21(13-17)30-15-31-23(20)33-8-10-34(11-9-33)24(35)32-18-2-4-19(5-3-18)37-25(26,27)28/h2-7,12,14-15H,8-11,13H2,1H3,(H,32,35)
InChIKeyRDDOHWLYKUBDLL-UHFFFAOYSA-N
XLogP4.23
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.23
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-[4-[4-[1-[4-(trifluoromethoxy)anilino]ethenyl]piperazin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
CID 158006379
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
4-[6-[4-(1-cyanocyclopropyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 90115039
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122349864
4-(7H-cyclopenta[d]pyrimidin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 159867940
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340214
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 118611759

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 160592025) is 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is COc1cc(C2=Cc3c(ncnc3N3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)C2)ccn1.
What is the InChIKey of 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is RDDOHWLYKUBDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-36-22-14-16(6-7-29-22)17-12-20-21(13-17)30-15-31-23(20)33-8-10-34(11-9-33)24(35)32-18-2-4-19(5-3-18)37-25(26,27)28/h2-7,12,14-15H,8-11,13H2,1H3,(H,32,35).
What are the key properties of 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxy-4-pyridinyl)-7H-cyclopenta[d]pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 160592025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).