tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

C19H23Cl2FN6O2 — CID 88586135

IUPACtert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H23Cl2FN6O2/c1-19(2,3)30-18(29)28-8-6-11(7-9-28)23-16-25-15(21)26-17(27-16)24-12-4-5-14(22)13(20)10-12/h4-5,10-11H,6-9H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyOJCLMKJQBLMZBV-UHFFFAOYSA-N
MW457.34 g/mol
LogP4.87
Rot. Bonds4

About tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 88586135) has the molecular formula C19H23Cl2FN6O2 and a molecular weight of 457.34 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
PubChem CID88586135
Molecular FormulaC19H23Cl2FN6O2
Molecular Weight457.34 g/mol
Exact Mass456.12
IUPAC Nametert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)CC1
InChIInChI=1S/C19H23Cl2FN6O2/c1-19(2,3)30-18(29)28-8-6-11(7-9-28)23-16-25-15(21)26-17(27-16)24-12-4-5-14(22)13(20)10-12/h4-5,10-11H,6-9H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyOJCLMKJQBLMZBV-UHFFFAOYSA-N
XLogP4.87
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate (CID 88586135) is tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OJCLMKJQBLMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2FN6O2/c1-19(2,3)30-18(29)28-8-6-11(7-9-28)23-16-25-15(21)26-17(27-16)24-12-4-5-14(22)13(20)10-12/h4-5,10-11H,6-9H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 457.34 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-6-(3-chloro-4-fluoroanilino)-1,3,5-triazin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 88586135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).