[3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid

C27H32BrClF3N7O4 — CID 90102027

IUPAC[3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(CNC(=O)O)CNc1ccc(Nc2nc(NCc3ccc(OCCCBr)c(Cl)c3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H32BrClF3N7O4/c1-26(2,15-35-25(40)41)14-34-18-5-7-19(8-6-18)36-23-37-22(38-24(39-23)43-16-27(30,31)32)33-13-17-4-9-21(20(29)12-17)42-11-3-10-28/h4-9,12,34-35H,3,10-11,13-16H2,1-2H3,(H,40,41)(H2,33,36,37,38,39)
InChIKeyIQOLOCSWLPDRGU-UHFFFAOYSA-N
MW690.95 g/mol
LogP6.69
Rot. Bonds16

About [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid

[3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid (PubChem CID 90102027) has the molecular formula C27H32BrClF3N7O4 and a molecular weight of 690.95 g/mol. Its IUPAC name is [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid
PubChem CID90102027
Molecular FormulaC27H32BrClF3N7O4
Molecular Weight690.95 g/mol
Exact Mass689.13
IUPAC Name[3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(CNC(=O)O)CNc1ccc(Nc2nc(NCc3ccc(OCCCBr)c(Cl)c3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H32BrClF3N7O4/c1-26(2,15-35-25(40)41)14-34-18-5-7-19(8-6-18)36-23-37-22(38-24(39-23)43-16-27(30,31)32)33-13-17-4-9-21(20(29)12-17)42-11-3-10-28/h4-9,12,34-35H,3,10-11,13-16H2,1-2H3,(H,40,41)(H2,33,36,37,38,39)
InChIKeyIQOLOCSWLPDRGU-UHFFFAOYSA-N
XLogP6.69
TPSA142.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid (CID 90102027) is [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid is CC(C)(CNC(=O)O)CNc1ccc(Nc2nc(NCc3ccc(OCCCBr)c(Cl)c3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is IQOLOCSWLPDRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrClF3N7O4/c1-26(2,15-35-25(40)41)14-34-18-5-7-19(8-6-18)36-23-37-22(38-24(39-23)43-16-27(30,31)32)33-13-17-4-9-21(20(29)12-17)42-11-3-10-28/h4-9,12,34-35H,3,10-11,13-16H2,1-2H3,(H,40,41)(H2,33,36,37,38,39).
What are the key properties of [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid?
[3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 690.95 g/mol, XLogP of 6.69, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[4-[[4-(3-bromopropoxy)-3-chlorophenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]anilino]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 90102027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).