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

C22H29F3N2O4 — CID 67522317

IUPACtrifluoromethyl 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)OC(F)(F)F
InChIInChI=1S/C22H29F3N2O4/c23-22(24,25)31-19(28)13-26-20(29)17-12-16-10-6-1-2-7-11-18(16)27(21(17)30)14-15-8-4-3-5-9-15/h12,15H,1-11,13-14H2,(H,26,29)
InChIKeyVOCSVURCUGSZEN-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.88
Rot. Bonds5

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

trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (PubChem CID 67522317) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametrifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate
PubChem CID67522317
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Nametrifluoromethyl 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)OC(F)(F)F
InChIInChI=1S/C22H29F3N2O4/c23-22(24,25)31-19(28)13-26-20(29)17-12-16-10-6-1-2-7-11-18(16)27(21(17)30)14-15-8-4-3-5-9-15/h12,15H,1-11,13-14H2,(H,26,29)
InChIKeyVOCSVURCUGSZEN-UHFFFAOYSA-N
XLogP3.88
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate (CID 67522317) is trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for trifluoromethyl 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)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is VOCSVURCUGSZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O4/c23-22(24,25)31-19(28)13-26-20(29)17-12-16-10-6-1-2-7-11-18(16)27(21(17)30)14-15-8-4-3-5-9-15/h12,15H,1-11,13-14H2,(H,26,29).
What are the key properties of trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate?
trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 442.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 67522317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).