tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide

C38H49F6N5O8 — CID 157167369

About tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide

tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide (PubChem CID 157167369) has the molecular formula C38H49F6N5O8 and a molecular weight of 817.82 g/mol. Its IUPAC name is tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide
• PubChem CID: 157167369
• Molecular Formula: C38H49F6N5O8
• Molecular Weight: 817.82 g/mol
• Exact Mass: 817.35
• IUPAC Name: tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide
• SMILES: CC(C)(C)OC(=O)N1CCCC(CN(Cc2cc3c(cn2)OCCO3)C(=O)C(F)(F)F)C1.O=C(N(Cc1cc2c(cn1)OCCO2)CC1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O5.C17H21F3N2O3/c1-20(2,3)32-19(29)26-6-4-5-14(11-26)12-27(18(28)21(22,23)24)13-15-9-16-17(10-25-15)31-8-7-30-16;18-17(19,20)16(23)22(10-12-4-2-1-3-5-12)11-13-8-14-15(9-21-13)25-7-6-24-14/h9-10,14H,4-8,11-13H2,1-3H3;8-9,12H,1-7,10-11H2
• InChIKey: ANBMDBUNDSCXRL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 132.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.82
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide?

The IUPAC name of tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide (CID 157167369) is tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide.

What is the SMILES notation for tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide?

The canonical SMILES for tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide is CC(C)(C)OC(=O)N1CCCC(CN(Cc2cc3c(cn2)OCCO3)C(=O)C(F)(F)F)C1.O=C(N(Cc1cc2c(cn1)OCCO2)CC1CCCCC1)C(F)(F)F.

What is the InChIKey of tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide?

The InChIKey is ANBMDBUNDSCXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O5.C17H21F3N2O3/c1-20(2,3)32-19(29)26-6-4-5-14(11-26)12-27(18(28)21(22,23)24)13-15-9-16-17(10-25-15)31-8-7-30-16;18-17(19,20)16(23)22(10-12-4-2-1-3-5-12)11-13-8-14-15(9-21-13)25-7-6-24-14/h9-10,14H,4-8,11-13H2,1-3H3;8-9,12H,1-7,10-11H2.

What are the key properties of tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide?

tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide has a molecular weight of 817.82 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;N-(cyclohexylmethyl)-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 157167369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).