1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone

C28H31F3N6O4 — CID 59845682

IUPAC1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C28H31F3N6O4/c1-18(38)21-7-4-5-20(13-21)15-32-23-11-9-19(10-12-23)14-33-26-24(37(39)40)17-35-27(36-26)34-16-22-6-2-3-8-25(22)41-28(29,30)31/h2-8,13,17,19,23,32H,9-12,14-16H2,1H3,(H2,33,34,35,36)
InChIKeyRBOTVWSEDIFPGH-UHFFFAOYSA-N
MW572.59 g/mol
LogP5.86
Rot. Bonds12

About 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone

1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone (PubChem CID 59845682) has the molecular formula C28H31F3N6O4 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone
PubChem CID59845682
Molecular FormulaC28H31F3N6O4
Molecular Weight572.59 g/mol
Exact Mass572.24
IUPAC Name1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C28H31F3N6O4/c1-18(38)21-7-4-5-20(13-21)15-32-23-11-9-19(10-12-23)14-33-26-24(37(39)40)17-35-27(36-26)34-16-22-6-2-3-8-25(22)41-28(29,30)31/h2-8,13,17,19,23,32H,9-12,14-16H2,1H3,(H2,33,34,35,36)
InChIKeyRBOTVWSEDIFPGH-UHFFFAOYSA-N
XLogP5.86
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone (CID 59845682) is 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone is CC(=O)c1cccc(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone?
The InChIKey is RBOTVWSEDIFPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4/c1-18(38)21-7-4-5-20(13-21)15-32-23-11-9-19(10-12-23)14-33-26-24(37(39)40)17-35-27(36-26)34-16-22-6-2-3-8-25(22)41-28(29,30)31/h2-8,13,17,19,23,32H,9-12,14-16H2,1H3,(H2,33,34,35,36).
What are the key properties of 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone?
1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone has a molecular weight of 572.59 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 59845682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).