2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid

C30H43F3N4O4 — CID 163647945

About 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid

2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid (PubChem CID 163647945) has the molecular formula C30H43F3N4O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
• PubChem CID: 163647945
• Molecular Formula: C30H43F3N4O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.32
• IUPAC Name: 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
• SMILES: Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(N2CCC3(CCN(CC(=O)O)CC3)C2)c1
• InChI: InChI=1S/C30H43F3N4O4/c1-22-4-5-24(25(18-22)36-15-9-28(21-36)7-13-34(14-8-28)20-26(38)39)19-37-12-3-6-29(37)10-16-35(17-11-29)27(40)41-23(2)30(31,32)33/h4-5,18,23H,3,6-17,19-21H2,1-2H3,(H,38,39)
• InChIKey: YVWWNBCUDPALRA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 76.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?

The IUPAC name of 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid (CID 163647945) is 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid.

What is the SMILES notation for 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?

The canonical SMILES for 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid is Cc1ccc(CN2CCCC23CCN(C(=O)OC(C)C(F)(F)F)CC3)c(N2CCC3(CCN(CC(=O)O)CC3)C2)c1.

What is the InChIKey of 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?

The InChIKey is YVWWNBCUDPALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F3N4O4/c1-22-4-5-24(25(18-22)36-15-9-28(21-36)7-13-34(14-8-28)20-26(38)39)19-37-12-3-6-29(37)10-16-35(17-11-29)27(40)41-23(2)30(31,32)33/h4-5,18,23H,3,6-17,19-21H2,1-2H3,(H,38,39).

What are the key properties of 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?

2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid has a molecular weight of 580.69 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-methyl-2-[[8-(1,1,1-trifluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenyl]-2,8-diazaspiro[4.5]decan-8-yl]acetic acid is sourced from PubChem (CID 163647945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).