2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate

C23H31F3N2O4 — CID 67519867

IUPAC2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCC(F)(F)F
InChIInChI=1S/C23H31F3N2O4/c24-23(25,26)15-32-20(29)13-27-21(30)18-12-17-10-6-1-2-7-11-19(17)28(22(18)31)14-16-8-4-3-5-9-16/h12,16H,1-11,13-15H2,(H,27,30)
InChIKeyABSVVYPXISEXPS-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.92
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate

2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (PubChem CID 67519867) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
PubChem CID67519867
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
SMILESO=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCC(F)(F)F
InChIInChI=1S/C23H31F3N2O4/c24-23(25,26)15-32-20(29)13-27-21(30)18-12-17-10-6-1-2-7-11-19(17)28(22(18)31)14-16-8-4-3-5-9-16/h12,16H,1-11,13-15H2,(H,27,30)
InChIKeyABSVVYPXISEXPS-UHFFFAOYSA-N
XLogP3.92
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (CID 67519867) is 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is O=C(CNC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is ABSVVYPXISEXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O4/c24-23(25,26)15-32-20(29)13-27-21(30)18-12-17-10-6-1-2-7-11-19(17)28(22(18)31)14-16-8-4-3-5-9-16/h12,16H,1-11,13-15H2,(H,27,30).
What are the key properties of 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 456.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 67519867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).