pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate

C22H24F3N3O7 — CID 67690951

IUPACpentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate
SMILESCCC(CC)OC(=O)c1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C22H24F3N3O7/c1-3-15(4-2)33-20(30)14-9-17(19(27-11-14)34-21(31)28-18(29)10-26)32-12-13-5-7-16(8-6-13)35-22(23,24)25/h5-9,11,15H,3-4,10,12,26H2,1-2H3,(H,28,29,31)
InChIKeyLLTHSCUFMMMILW-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.48
Rot. Bonds10

About pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate

pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate (PubChem CID 67690951) has the molecular formula C22H24F3N3O7 and a molecular weight of 499.44 g/mol. Its IUPAC name is pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate
PubChem CID67690951
Molecular FormulaC22H24F3N3O7
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Namepentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate
SMILESCCC(CC)OC(=O)c1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C22H24F3N3O7/c1-3-15(4-2)33-20(30)14-9-17(19(27-11-14)34-21(31)28-18(29)10-26)32-12-13-5-7-16(8-6-13)35-22(23,24)25/h5-9,11,15H,3-4,10,12,26H2,1-2H3,(H,28,29,31)
InChIKeyLLTHSCUFMMMILW-UHFFFAOYSA-N
XLogP3.48
TPSA139.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate?
The IUPAC name of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate (CID 67690951) is pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate is CCC(CC)OC(=O)c1cnc(OC(=O)NC(=O)CN)c(OCc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate?
The InChIKey is LLTHSCUFMMMILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O7/c1-3-15(4-2)33-20(30)14-9-17(19(27-11-14)34-21(31)28-18(29)10-26)32-12-13-5-7-16(8-6-13)35-22(23,24)25/h5-9,11,15H,3-4,10,12,26H2,1-2H3,(H,28,29,31).
What are the key properties of pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate?
pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate has a molecular weight of 499.44 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 6-[(2-aminoacetyl)carbamoyloxy]-5-[[4-(trifluoromethoxy)phenyl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 67690951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).