3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid

C30H32F3N3O3 — CID 155338443

IUPAC3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2[C@H](CC(C)C)c1ccc(NCCC(=O)O)cc1
InChIInChI=1S/C30H32F3N3O3/c1-18(2)15-27(20-5-8-22(9-6-20)34-14-13-28(37)38)36-26-12-11-24(29(39-4)25(26)17-35-36)23-10-7-21(16-19(23)3)30(31,32)33/h5-12,16-18,27,34H,13-15H2,1-4H3,(H,37,38)/t27-/m1/s1
InChIKeyBMDSJKBDBPCOTO-HHHXNRCGSA-N
MW539.60 g/mol
LogP7.56
Rot. Bonds10

About 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid

3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid (PubChem CID 155338443) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid
PubChem CID155338443
Molecular FormulaC30H32F3N3O3
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2[C@H](CC(C)C)c1ccc(NCCC(=O)O)cc1
InChIInChI=1S/C30H32F3N3O3/c1-18(2)15-27(20-5-8-22(9-6-20)34-14-13-28(37)38)36-26-12-11-24(29(39-4)25(26)17-35-36)23-10-7-21(16-19(23)3)30(31,32)33/h5-12,16-18,27,34H,13-15H2,1-4H3,(H,37,38)/t27-/m1/s1
InChIKeyBMDSJKBDBPCOTO-HHHXNRCGSA-N
XLogP7.56
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid?
The IUPAC name of 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid (CID 155338443) is 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid is COc1c(-c2ccc(C(F)(F)F)cc2C)ccc2c1cnn2[C@H](CC(C)C)c1ccc(NCCC(=O)O)cc1.
What is the InChIKey of 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid?
The InChIKey is BMDSJKBDBPCOTO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-18(2)15-27(20-5-8-22(9-6-20)34-14-13-28(37)38)36-26-12-11-24(29(39-4)25(26)17-35-36)23-10-7-21(16-19(23)3)30(31,32)33/h5-12,16-18,27,34H,13-15H2,1-4H3,(H,37,38)/t27-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid?
3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid has a molecular weight of 539.60 g/mol, XLogP of 7.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]anilino]propanoic acid is sourced from PubChem (CID 155338443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).