(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H32F3NO6S — CID 118583943

IUPAC(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cc(OC(F)(F)F)ccc2-3)cc1
InChIInChI=1S/C30H32F3NO6S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(39-30(31,32)33)14-20(22)15-34(41(7,37)38)26(24)18(3)25(23)27(28(35)36)40-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,35,36)/t27-/m0/s1
InChIKeyMOSQEROOAXQJIS-MHZLTWQESA-N
MW591.65 g/mol
LogP7.06
Rot. Bonds6

About (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583943) has the molecular formula C30H32F3NO6S and a molecular weight of 591.65 g/mol. Its IUPAC name is (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583943
Molecular FormulaC30H32F3NO6S
Molecular Weight591.65 g/mol
Exact Mass591.19
IUPAC Name(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cc(OC(F)(F)F)ccc2-3)cc1
InChIInChI=1S/C30H32F3NO6S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(39-30(31,32)33)14-20(22)15-34(41(7,37)38)26(24)18(3)25(23)27(28(35)36)40-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,35,36)/t27-/m0/s1
InChIKeyMOSQEROOAXQJIS-MHZLTWQESA-N
XLogP7.06
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583943) is (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cc(OC(F)(F)F)ccc2-3)cc1.
What is the InChIKey of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MOSQEROOAXQJIS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32F3NO6S/c1-16-8-10-19(11-9-16)23-17(2)24-22-13-12-21(39-30(31,32)33)14-20(22)15-34(41(7,37)38)26(24)18(3)25(23)27(28(35)36)40-29(4,5)6/h8-14,27H,15H2,1-7H3,(H,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 591.65 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfonyl-8-(trifluoromethoxy)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).