4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C29H25Cl2F3N2O4 — CID 118963835

IUPAC4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIInChI=1S/C29H25Cl2F3N2O4/c1-17-12-23(22-7-4-20(30)14-25(22)31)19(13-24(17)29(32,33)34)15-35-10-8-28(9-11-35)16-36(27(39)40-28)21-5-2-18(3-6-21)26(37)38/h2-7,12-14H,8-11,15-16H2,1H3,(H,37,38)
InChIKeyNSTBZGRGMVTWSK-UHFFFAOYSA-N
MW593.43 g/mol
LogP7.68
Rot. Bonds5

About 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 118963835) has the molecular formula C29H25Cl2F3N2O4 and a molecular weight of 593.43 g/mol. Its IUPAC name is 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID118963835
Molecular FormulaC29H25Cl2F3N2O4
Molecular Weight593.43 g/mol
Exact Mass592.11
IUPAC Name4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F
InChIInChI=1S/C29H25Cl2F3N2O4/c1-17-12-23(22-7-4-20(30)14-25(22)31)19(13-24(17)29(32,33)34)15-35-10-8-28(9-11-35)16-36(27(39)40-28)21-5-2-18(3-6-21)26(37)38/h2-7,12-14H,8-11,15-16H2,1H3,(H,37,38)
InChIKeyNSTBZGRGMVTWSK-UHFFFAOYSA-N
XLogP7.68
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.43
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 118963835) is 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is Cc1cc(-c2ccc(Cl)cc2Cl)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc1C(F)(F)F.
What is the InChIKey of 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is NSTBZGRGMVTWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F3N2O4/c1-17-12-23(22-7-4-20(30)14-25(22)31)19(13-24(17)29(32,33)34)15-35-10-8-28(9-11-35)16-36(27(39)40-28)21-5-2-18(3-6-21)26(37)38/h2-7,12-14H,8-11,15-16H2,1H3,(H,37,38).
What are the key properties of 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 593.43 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[2-(2,4-dichlorophenyl)-4-methyl-5-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 118963835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).