2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid

C25H21F4NO4S — CID 144931511

IUPAC2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C25H21F4NO4S/c1-13-18(11-20(31)32)21(15-7-9-17(10-8-15)25(27,28)29)14(2)22-23-16(5-4-6-19(23)26)12-30(24(13)22)35(3,33)34/h4-10H,11-12H2,1-3H3,(H,31,32)
InChIKeyLNIOFJBOUSGFHR-UHFFFAOYSA-N
MW507.51 g/mol
LogP5.70
Rot. Bonds4

About 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid

2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid (PubChem CID 144931511) has the molecular formula C25H21F4NO4S and a molecular weight of 507.51 g/mol. Its IUPAC name is 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid
PubChem CID144931511
Molecular FormulaC25H21F4NO4S
Molecular Weight507.51 g/mol
Exact Mass507.11
IUPAC Name2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid
SMILESCc1c(-c2ccc(C(F)(F)F)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C25H21F4NO4S/c1-13-18(11-20(31)32)21(15-7-9-17(10-8-15)25(27,28)29)14(2)22-23-16(5-4-6-19(23)26)12-30(24(13)22)35(3,33)34/h4-10H,11-12H2,1-3H3,(H,31,32)
InChIKeyLNIOFJBOUSGFHR-UHFFFAOYSA-N
XLogP5.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid?
The IUPAC name of 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid (CID 144931511) is 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid.
What is the SMILES notation for 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid?
The canonical SMILES for 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid is Cc1c(-c2ccc(C(F)(F)F)cc2)c(CC(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O.
What is the InChIKey of 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid?
The InChIKey is LNIOFJBOUSGFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO4S/c1-13-18(11-20(31)32)21(15-7-9-17(10-8-15)25(27,28)29)14(2)22-23-16(5-4-6-19(23)26)12-30(24(13)22)35(3,33)34/h4-10H,11-12H2,1-3H3,(H,31,32).
What are the key properties of 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid?
2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid has a molecular weight of 507.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-[4-(trifluoromethyl)phenyl]-6H-phenanthridin-3-yl]acetic acid is sourced from PubChem (CID 144931511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).