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

C30H29F3N4O4 — CID 66721644

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

tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 66721644) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid
• PubChem CID: 66721644
• Molecular Formula: C30H29F3N4O4
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.21
• IUPAC Name: tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid
• SMILES: CC(C)(C)N(Cc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(C#N)c4)cc3C2)cc(C(F)(F)F)c1)C(=O)O
• InChI: InChI=1S/C30H29F3N4O4/c1-29(2,3)37(28(39)40)17-18-10-22(30(31,32)33)14-23(11-18)36-27(38)20-5-4-19-6-7-25(13-21(19)12-20)41-26-8-9-35-24(15-26)16-34/h6-11,13-15,20H,4-5,12,17H2,1-3H3,(H,36,38)(H,39,40)
• InChIKey: AKUVKJIIRYABNV-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 66721644) is tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid.

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

The canonical SMILES for tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(C#N)c4)cc3C2)cc(C(F)(F)F)c1)C(=O)O.

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

The InChIKey is AKUVKJIIRYABNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-29(2,3)37(28(39)40)17-18-10-22(30(31,32)33)14-23(11-18)36-27(38)20-5-4-19-6-7-25(13-21(19)12-20)41-26-8-9-35-24(15-26)16-34/h6-11,13-15,20H,4-5,12,17H2,1-3H3,(H,36,38)(H,39,40).

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

tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 566.58 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[3-[[7-[(2-cyano-4-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 66721644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).