tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate

C29H31F3N4O4 — CID 58902261

About tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 58902261) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 58902261
• Molecular Formula: C29H31F3N4O4
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(N)c4)cc3C2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)35-16-17-10-21(29(30,31)32)14-22(11-17)36-26(37)19-5-4-18-6-7-23(13-20(18)12-19)39-24-8-9-34-25(33)15-24/h6-11,13-15,19H,4-5,12,16H2,1-3H3,(H2,33,34)(H,35,38)(H,36,37)
• InChIKey: AVCJESCRXXAFND-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 115.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 58902261) is tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(N)c4)cc3C2)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is AVCJESCRXXAFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-28(2,3)40-27(38)35-16-17-10-21(29(30,31)32)14-22(11-17)36-26(37)19-5-4-18-6-7-23(13-20(18)12-19)39-24-8-9-34-25(33)15-24/h6-11,13-15,19H,4-5,12,16H2,1-3H3,(H2,33,34)(H,35,38)(H,36,37).

What are the key properties of tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate?

tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 556.59 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[[7-[(2-amino-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 58902261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).