(5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C22H23ClF3N3O3 — CID 90353466

About (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

(5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 90353466) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 90353466
• Molecular Formula: C22H23ClF3N3O3
• Molecular Weight: 469.89 g/mol
• Exact Mass: 469.14
• IUPAC Name: (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: CCN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)Oc1ccc(Cl)cn1
• InChI: InChI=1S/C22H23ClF3N3O3/c1-2-28-11-17-18(12-28)19(17)13-29(21(30)31-20-7-6-15(23)9-27-20)10-14-4-3-5-16(8-14)32-22(24,25)26/h3-9,17-19H,2,10-13H2,1H3
• InChIKey: JESVWPMOMMJOQV-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.89
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 90353466) is (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is CCN1CC2C(C1)C2CN(Cc1cccc(OC(F)(F)F)c1)C(=O)Oc1ccc(Cl)cn1.

What is the InChIKey of (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is JESVWPMOMMJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O3/c1-2-28-11-17-18(12-28)19(17)13-29(21(30)31-20-7-6-15(23)9-27-20)10-14-4-3-5-16(8-14)32-22(24,25)26/h3-9,17-19H,2,10-13H2,1H3.

What are the key properties of (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?

(5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 469.89 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-pyridinyl) N-[(3-ethyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 90353466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).