propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate

C21H23ClF3N3O4 — CID 69085695

About propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate

propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 69085695) has the molecular formula C21H23ClF3N3O4 and a molecular weight of 473.88 g/mol. Its IUPAC name is propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate
• PubChem CID: 69085695
• Molecular Formula: C21H23ClF3N3O4
• Molecular Weight: 473.88 g/mol
• Exact Mass: 473.13
• IUPAC Name: propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(OCC(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C21H23ClF3N3O4/c1-13(2)32-20(30)27-8-5-15(6-9-27)31-12-18(29)17-4-3-7-28(17)19-16(22)10-14(11-26-19)21(23,24)25/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3
• InChIKey: FUILWEAOVDURQU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.88
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate (CID 69085695) is propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OCC(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate?

The InChIKey is FUILWEAOVDURQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O4/c1-13(2)32-20(30)27-8-5-15(6-9-27)31-12-18(29)17-4-3-7-28(17)19-16(22)10-14(11-26-19)21(23,24)25/h3-4,7,10-11,13,15H,5-6,8-9,12H2,1-2H3.

What are the key properties of propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate?

propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 473.88 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 69085695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).