3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

C31H32F3N3O3 — CID 134304131

IUPAC3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C
InChIInChI=1S/C31H32F3N3O3/c1-18(2)13-27(21-5-7-22(8-6-21)30(40)35-12-11-29(38)39)37-28-15-20(4)26(16-23(28)17-36-37)25-10-9-24(14-19(25)3)31(32,33)34/h5-10,14-18,27H,11-13H2,1-4H3,(H,35,40)(H,38,39)
InChIKeyGLNZNFHAEQNMBZ-UHFFFAOYSA-N
MW551.61 g/mol
LogP7.18
Rot. Bonds9

About 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 134304131) has the molecular formula C31H32F3N3O3 and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID134304131
Molecular FormulaC31H32F3N3O3
Molecular Weight551.61 g/mol
Exact Mass551.24
IUPAC Name3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C
InChIInChI=1S/C31H32F3N3O3/c1-18(2)13-27(21-5-7-22(8-6-21)30(40)35-12-11-29(38)39)37-28-15-20(4)26(16-23(28)17-36-37)25-10-9-24(14-19(25)3)31(32,33)34/h5-10,14-18,27H,11-13H2,1-4H3,(H,35,40)(H,38,39)
InChIKeyGLNZNFHAEQNMBZ-UHFFFAOYSA-N
XLogP7.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid (CID 134304131) is 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C.
What is the InChIKey of 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is GLNZNFHAEQNMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O3/c1-18(2)13-27(21-5-7-22(8-6-21)30(40)35-12-11-29(38)39)37-28-15-20(4)26(16-23(28)17-36-37)25-10-9-24(14-19(25)3)31(32,33)34/h5-10,14-18,27H,11-13H2,1-4H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 551.61 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-methyl-1-[6-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).