tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate

C18H17F3N2O3 — CID 172846856

IUPACtert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccnc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3/c1-17(2,3)26-16(25)13-5-4-10-22-14(13)23-15(24)11-6-8-12(9-7-11)18(19,20)21/h4-10H,1-3H3,(H,22,23,24)
InChIKeyXNSXEFRNTDHIPZ-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate

tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate (PubChem CID 172846856) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate
PubChem CID172846856
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Nametert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cccnc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H17F3N2O3/c1-17(2,3)26-16(25)13-5-4-10-22-14(13)23-15(24)11-6-8-12(9-7-11)18(19,20)21/h4-10H,1-3H3,(H,22,23,24)
InChIKeyXNSXEFRNTDHIPZ-UHFFFAOYSA-N
XLogP4.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate (CID 172846856) is tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1cccnc1NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate?
The InChIKey is XNSXEFRNTDHIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-17(2,3)26-16(25)13-5-4-10-22-14(13)23-15(24)11-6-8-12(9-7-11)18(19,20)21/h4-10H,1-3H3,(H,22,23,24).
What are the key properties of tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate?
tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 172846856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).