2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

C29H36F3N3O5 — CID 162553366

IUPAC2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(N2CCC3(CC2)C(O)N(CC2CCCC2)C(=O)N3CC2=CCC(OC(F)(F)F)C=C2)c1
InChIInChI=1S/C29H36F3N3O5/c30-29(31,32)40-24-10-8-21(9-11-24)19-35-27(39)34(18-20-4-1-2-5-20)26(38)28(35)12-14-33(15-13-28)23-7-3-6-22(16-23)17-25(36)37/h3,6-10,16,20,24,26,38H,1-2,4-5,11-15,17-19H2,(H,36,37)
InChIKeyBEUOLRAIFOPSLP-UHFFFAOYSA-N
MW563.62 g/mol
LogP4.69
Rot. Bonds8

About 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid

2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (PubChem CID 162553366) has the molecular formula C29H36F3N3O5 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
PubChem CID162553366
Molecular FormulaC29H36F3N3O5
Molecular Weight563.62 g/mol
Exact Mass563.26
IUPAC Name2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(N2CCC3(CC2)C(O)N(CC2CCCC2)C(=O)N3CC2=CCC(OC(F)(F)F)C=C2)c1
InChIInChI=1S/C29H36F3N3O5/c30-29(31,32)40-24-10-8-21(9-11-24)19-35-27(39)34(18-20-4-1-2-5-20)26(38)28(35)12-14-33(15-13-28)23-7-3-6-22(16-23)17-25(36)37/h3,6-10,16,20,24,26,38H,1-2,4-5,11-15,17-19H2,(H,36,37)
InChIKeyBEUOLRAIFOPSLP-UHFFFAOYSA-N
XLogP4.69
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[3-(cyclobutylmethyl)-2,4-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
CID 24896558
2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
2-[3-[3-(cyclobutylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
CID 24896086
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid
CID 135263323
2-[3-[1-[(2,4-dichloro-5-fluorophenyl)methyl]-3-(3,3-dimethylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid
CID 24896084
1-benzyl-5-[4-(3-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 110387617
2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
CID 116992787
(4R,5S,6S,7R)-4,7-dibenzyl-1-(cyclopentylmethyl)-3-(cyclopropylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
CID 5327218
2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
CID 42194609
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 161408977
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid (CID 162553366) is 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is O=C(O)Cc1cccc(N2CCC3(CC2)C(O)N(CC2CCCC2)C(=O)N3CC2=CCC(OC(F)(F)F)C=C2)c1.
What is the InChIKey of 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?
The InChIKey is BEUOLRAIFOPSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5/c30-29(31,32)40-24-10-8-21(9-11-24)19-35-27(39)34(18-20-4-1-2-5-20)26(38)28(35)12-14-33(15-13-28)23-7-3-6-22(16-23)17-25(36)37/h3,6-10,16,20,24,26,38H,1-2,4-5,11-15,17-19H2,(H,36,37).
What are the key properties of 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid?
2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid has a molecular weight of 563.62 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(cyclopentylmethyl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]methyl]-1,3,8-triazaspiro[4.5]decan-8-yl]phenyl]acetic acid is sourced from PubChem (CID 162553366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).