(3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

C32H40F4N4O — CID 166083975

About (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole

(3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 166083975) has the molecular formula C32H40F4N4O and a molecular weight of 572.69 g/mol. Its IUPAC name is (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

• Compound Name: (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
• PubChem CID: 166083975
• Molecular Formula: C32H40F4N4O
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.31
• IUPAC Name: (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
• SMILES: C[C@@]12C[C@@H](Oc3ccc(F)c(C(F)(F)F)c3)C[C@@H]1CN(C1(CC3CC4(C3)CC(n3cnc(C5CC5)n3)C4)CCC1)C2
• InChI: InChI=1S/C32H40F4N4O/c1-29-16-25(41-24-5-6-27(33)26(10-24)32(34,35)36)9-22(29)17-39(18-29)31(7-2-8-31)13-20-11-30(12-20)14-23(15-30)40-19-37-28(38-40)21-3-4-21/h5-6,10,19-23,25H,2-4,7-9,11-18H2,1H3/t20?,22-,23?,25+,29+,30?/m1/s1
• InChIKey: NXNKDZKNFHJPQZ-OIZWVGDWSA-N
• XLogP: 7.54
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?

The IUPAC name of (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 166083975) is (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole.

What is the SMILES notation for (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?

The canonical SMILES for (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is C[C@@]12C[C@@H](Oc3ccc(F)c(C(F)(F)F)c3)C[C@@H]1CN(C1(CC3CC4(C3)CC(n3cnc(C5CC5)n3)C4)CCC1)C2.

What is the InChIKey of (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?

The InChIKey is NXNKDZKNFHJPQZ-OIZWVGDWSA-N. The full InChI is InChI=1S/C32H40F4N4O/c1-29-16-25(41-24-5-6-27(33)26(10-24)32(34,35)36)9-22(29)17-39(18-29)31(7-2-8-31)13-20-11-30(12-20)14-23(15-30)40-19-37-28(38-40)21-3-4-21/h5-6,10,19-23,25H,2-4,7-9,11-18H2,1H3/t20?,22-,23?,25+,29+,30?/m1/s1.

What are the key properties of (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole?

(3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 572.69 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5S,6aS)-2-[1-[[2-(3-cyclopropyl-1,2,4-triazol-1-yl)spiro[3.3]heptan-6-yl]methyl]cyclobutyl]-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 166083975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).