8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one

C33H41Cl2F3N4O2 — CID 146741599

About 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one

8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 146741599) has the molecular formula C33H41Cl2F3N4O2 and a molecular weight of 653.62 g/mol. Its IUPAC name is 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 146741599
• Molecular Formula: C33H41Cl2F3N4O2
• Molecular Weight: 653.62 g/mol
• Exact Mass: 652.26
• IUPAC Name: 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC1CC=C(C(F)(F)F)C=C1N1CNC(=O)C12CCN(CCCC1(c3ccc(Cl)c(Cl)c3)CCN(C(=O)C3CCC3)C1)CC2
• InChI: InChI=1S/C33H41Cl2F3N4O2/c1-22-6-7-25(33(36,37)38)19-28(22)42-21-39-30(44)32(42)12-15-40(16-13-32)14-3-10-31(24-8-9-26(34)27(35)18-24)11-17-41(20-31)29(43)23-4-2-5-23/h7-9,18-19,22-23H,2-6,10-17,20-21H2,1H3,(H,39,44)
• InChIKey: RKXVEZXMBQOMMS-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.62
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 146741599) is 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one is CC1CC=C(C(F)(F)F)C=C1N1CNC(=O)C12CCN(CCCC1(c3ccc(Cl)c(Cl)c3)CCN(C(=O)C3CCC3)C1)CC2.

What is the InChIKey of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is RKXVEZXMBQOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2F3N4O2/c1-22-6-7-25(33(36,37)38)19-28(22)42-21-39-30(44)32(42)12-15-40(16-13-32)14-3-10-31(24-8-9-26(34)27(35)18-24)11-17-41(20-31)29(43)23-4-2-5-23/h7-9,18-19,22-23H,2-6,10-17,20-21H2,1H3,(H,39,44).

What are the key properties of 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one?

8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 653.62 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[1-(cyclobutanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propyl]-1-[6-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 146741599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).