2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid

C27H34F6N4O4 — CID 152971278

IUPAC2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
SMILESCc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(N2CC3CC2CN3CC(=O)O)c1
InChIInChI=1S/C27H34F6N4O4/c1-17-3-4-18(21(11-17)37-15-19-12-20(37)14-35(19)16-22(38)39)13-36-8-2-5-25(36)6-9-34(10-7-25)24(40)41-23(26(28,29)30)27(31,32)33/h3-4,11,19-20,23H,2,5-10,12-16H2,1H3,(H,38,39)
InChIKeyUSNMWWQORUUWSU-UHFFFAOYSA-N
MW592.58 g/mol
LogP4.40
Rot. Bonds6

About 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid

2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid (PubChem CID 152971278) has the molecular formula C27H34F6N4O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
PubChem CID152971278
Molecular FormulaC27H34F6N4O4
Molecular Weight592.58 g/mol
Exact Mass592.25
IUPAC Name2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid
SMILESCc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(N2CC3CC2CN3CC(=O)O)c1
InChIInChI=1S/C27H34F6N4O4/c1-17-3-4-18(21(11-17)37-15-19-12-20(37)14-35(19)16-22(38)39)13-36-8-2-5-25(36)6-9-34(10-7-25)24(40)41-23(26(28,29)30)27(31,32)33/h3-4,11,19-20,23H,2,5-10,12-16H2,1H3,(H,38,39)
InChIKeyUSNMWWQORUUWSU-UHFFFAOYSA-N
XLogP4.40
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid
CID 158303497
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
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperazin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 160713705
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-formyloxymorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155921900
1-[[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 134524425
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-chloro-3-[(5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155440976
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(4,4-dihydroxy-3,3-dimethylbut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155018004
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]-1-methylpiperazine-2-carboxylic acid
CID 161060563
4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenyl]morpholine-3-carboxylic acid
CID 122549421
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[3-fluoro-5-(1-methylcyclopentyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142538617

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid (CID 152971278) is 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid is Cc1ccc(CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)c(N2CC3CC2CN3CC(=O)O)c1.
What is the InChIKey of 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
The InChIKey is USNMWWQORUUWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F6N4O4/c1-17-3-4-18(21(11-17)37-15-19-12-20(37)14-35(19)16-22(38)39)13-36-8-2-5-25(36)6-9-34(10-7-25)24(40)41-23(26(28,29)30)27(31,32)33/h3-4,11,19-20,23H,2,5-10,12-16H2,1H3,(H,38,39).
What are the key properties of 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid?
2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid has a molecular weight of 592.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-5-methylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid is sourced from PubChem (CID 152971278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).