1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone

C21H21ClF3N3O3 — CID 158744640

About 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 158744640) has the molecular formula C21H21ClF3N3O3 and a molecular weight of 455.86 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 158744640
• Molecular Formula: C21H21ClF3N3O3
• Molecular Weight: 455.86 g/mol
• Exact Mass: 455.12
• IUPAC Name: 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1
• InChI: InChI=1S/C21H21ClF3N3O3/c1-12(29)18-5-6-28(26-18)20(30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h2-6,14-16H,7-11H2,1H3/t14-,15+,16?
• InChIKey: CVWFYLVXULTKDQ-XYPWUTKMSA-N
• XLogP: 4.65
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.86
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone (CID 158744640) is 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2C[C@H]3CC(OCc4cccc(Cl)c4C(F)(F)F)C[C@H]3C2)n1.

What is the InChIKey of 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is CVWFYLVXULTKDQ-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H21ClF3N3O3/c1-12(29)18-5-6-28(26-18)20(30)27-9-14-7-16(8-15(14)10-27)31-11-13-3-2-4-17(22)19(13)21(23,24)25/h2-6,14-16H,7-11H2,1H3/t14-,15+,16?.

What are the key properties of 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 455.86 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 158744640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).