tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate

C34H43FN4O4 — CID 10121262

IUPACtert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc(NC(=O)c3cccnc3NCc3ccc(F)cc3)ccc2C(C)(C)C)CC1
InChIInChI=1S/C34H43FN4O4/c1-33(2,3)28-14-13-26(20-29(28)42-22-24-15-18-39(19-16-24)32(41)43-34(4,5)6)38-31(40)27-8-7-17-36-30(27)37-21-23-9-11-25(35)12-10-23/h7-14,17,20,24H,15-16,18-19,21-22H2,1-6H3,(H,36,37)(H,38,40)
InChIKeyRWGXNDGNHTUYSJ-UHFFFAOYSA-N
MW590.74 g/mol
LogP7.41
Rot. Bonds8

About tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 10121262) has the molecular formula C34H43FN4O4 and a molecular weight of 590.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID10121262
Molecular FormulaC34H43FN4O4
Molecular Weight590.74 g/mol
Exact Mass590.33
IUPAC Nametert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2cc(NC(=O)c3cccnc3NCc3ccc(F)cc3)ccc2C(C)(C)C)CC1
InChIInChI=1S/C34H43FN4O4/c1-33(2,3)28-14-13-26(20-29(28)42-22-24-15-18-39(19-16-24)32(41)43-34(4,5)6)38-31(40)27-8-7-17-36-30(27)37-21-23-9-11-25(35)12-10-23/h7-14,17,20,24H,15-16,18-19,21-22H2,1-6H3,(H,36,37)(H,38,40)
InChIKeyRWGXNDGNHTUYSJ-UHFFFAOYSA-N
XLogP7.41
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate (CID 10121262) is tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2cc(NC(=O)c3cccnc3NCc3ccc(F)cc3)ccc2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is RWGXNDGNHTUYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN4O4/c1-33(2,3)28-14-13-26(20-29(28)42-22-24-15-18-39(19-16-24)32(41)43-34(4,5)6)38-31(40)27-8-7-17-36-30(27)37-21-23-9-11-25(35)12-10-23/h7-14,17,20,24H,15-16,18-19,21-22H2,1-6H3,(H,36,37)(H,38,40).
What are the key properties of tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 590.74 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-tert-butyl-5-[[2-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 10121262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).