(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H37F4NO5 — CID 129187711

IUPAC(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@@H](OC(C)(C)C)C(=O)O)CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C35H37F4NO5/c1-18-24-8-7-15-44-30(24)27(36)16-25(18)28-20(3)26-17-40(32(41)21-9-11-22(12-10-21)35(37,38)39)14-13-23(26)19(2)29(28)31(33(42)43)45-34(4,5)6/h9-12,16,31H,7-8,13-15,17H2,1-6H3,(H,42,43)/t31-/m1/s1
InChIKeyOQWATRVFBSNMRV-WJOKGBTCSA-N
MW627.68 g/mol
LogP7.90
Rot. Bonds5

About (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187711) has the molecular formula C35H37F4NO5 and a molecular weight of 627.68 g/mol. Its IUPAC name is (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187711
Molecular FormulaC35H37F4NO5
Molecular Weight627.68 g/mol
Exact Mass627.26
IUPAC Name(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@@H](OC(C)(C)C)C(=O)O)CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C35H37F4NO5/c1-18-24-8-7-15-44-30(24)27(36)16-25(18)28-20(3)26-17-40(32(41)21-9-11-22(12-10-21)35(37,38)39)14-13-23(26)19(2)29(28)31(33(42)43)45-34(4,5)6/h9-12,16,31H,7-8,13-15,17H2,1-6H3,(H,42,43)/t31-/m1/s1
InChIKeyOQWATRVFBSNMRV-WJOKGBTCSA-N
XLogP7.90
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.68
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187711) is (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@@H](OC(C)(C)C)C(=O)O)CCN(C(=O)c2ccc(C(F)(F)F)cc2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OQWATRVFBSNMRV-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37F4NO5/c1-18-24-8-7-15-44-30(24)27(36)16-25(18)28-20(3)26-17-40(32(41)21-9-11-22(12-10-21)35(37,38)39)14-13-23(26)19(2)29(28)31(33(42)43)45-34(4,5)6/h9-12,16,31H,7-8,13-15,17H2,1-6H3,(H,42,43)/t31-/m1/s1.
What are the key properties of (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 627.68 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).