tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane

C26H33ClF3N3O4 — CID 142482845

About tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane

tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane (PubChem CID 142482845) has the molecular formula C26H33ClF3N3O4 and a molecular weight of 544.01 g/mol. Its IUPAC name is tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane
• PubChem CID: 142482845
• Molecular Formula: C26H33ClF3N3O4
• Molecular Weight: 544.01 g/mol
• Exact Mass: 543.21
• IUPAC Name: tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane
• SMILES: CC.CC(C)(C)OC(=O)c1ccn(C(=O)N2CC3CC(OCc4cccc(Cl)c4C(F)(F)F)CC3C2)n1
• InChI: InChI=1S/C24H27ClF3N3O4.C2H6/c1-23(2,3)35-21(32)19-7-8-31(29-19)22(33)30-11-15-9-17(10-16(15)12-30)34-13-14-5-4-6-18(25)20(14)24(26,27)28;1-2/h4-8,15-17H,9-13H2,1-3H3;1-2H3
• InChIKey: NCWBYDIYYDYADM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.01
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane?

The IUPAC name of tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane (CID 142482845) is tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane.

What is the SMILES notation for tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane?

The canonical SMILES for tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane is CC.CC(C)(C)OC(=O)c1ccn(C(=O)N2CC3CC(OCc4cccc(Cl)c4C(F)(F)F)CC3C2)n1.

What is the InChIKey of tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane?

The InChIKey is NCWBYDIYYDYADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N3O4.C2H6/c1-23(2,3)35-21(32)19-7-8-31(29-19)22(33)30-11-15-9-17(10-16(15)12-30)34-13-14-5-4-6-18(25)20(14)24(26,27)28;1-2/h4-8,15-17H,9-13H2,1-3H3;1-2H3.

What are the key properties of tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane?

tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane has a molecular weight of 544.01 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane is sourced from PubChem (CID 142482845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).