N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

C32H35F3IN7O4 — CID 144674535

IUPACN-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCCOC1=C(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(I)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)CC1=O
InChIInChI=1S/C32H35F3IN7O4/c1-4-46-25-23(15-24(25)44)37-16-30(2,3)17-38-26(45)19-5-11-22(12-6-19)39-27-40-28(42-29(41-27)47-18-32(33,34)35)43-31(13-14-31)20-7-9-21(36)10-8-20/h5-12,37H,4,13-18H2,1-3H3,(H,38,45)(H2,39,40,41,42,43)
InChIKeyZUIGVBDOQPQXEC-UHFFFAOYSA-N
MW765.57 g/mol
LogP5.83
Rot. Bonds15

About N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 144674535) has the molecular formula C32H35F3IN7O4 and a molecular weight of 765.57 g/mol. Its IUPAC name is N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID144674535
Molecular FormulaC32H35F3IN7O4
Molecular Weight765.57 g/mol
Exact Mass765.17
IUPAC NameN-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCCOC1=C(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(I)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)CC1=O
InChIInChI=1S/C32H35F3IN7O4/c1-4-46-25-23(15-24(25)44)37-16-30(2,3)17-38-26(45)19-5-11-22(12-6-19)39-27-40-28(42-29(41-27)47-18-32(33,34)35)43-31(13-14-31)20-7-9-21(36)10-8-20/h5-12,37H,4,13-18H2,1-3H3,(H,38,45)(H2,39,40,41,42,43)
InChIKeyZUIGVBDOQPQXEC-UHFFFAOYSA-N
XLogP5.83
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.57
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (CID 144674535) is N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is CCOC1=C(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(I)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)CC1=O.
What is the InChIKey of N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is ZUIGVBDOQPQXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3IN7O4/c1-4-46-25-23(15-24(25)44)37-16-30(2,3)17-38-26(45)19-5-11-22(12-6-19)39-27-40-28(42-29(41-27)47-18-32(33,34)35)43-31(13-14-31)20-7-9-21(36)10-8-20/h5-12,37H,4,13-18H2,1-3H3,(H,38,45)(H2,39,40,41,42,43).
What are the key properties of N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 765.57 g/mol, XLogP of 5.83, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-ethoxy-3-oxocyclobuten-1-yl)amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-iodophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 144674535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).