3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C29H27ClF3N3O3 — CID 134304071

IUPAC3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2c(Cl)c(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C29H27ClF3N3O3/c1-17(2)15-25(19-3-5-20(6-4-19)28(39)34-14-13-26(37)38)36-24-12-11-22(27(30)23(24)16-35-36)18-7-9-21(10-8-18)29(31,32)33/h3-12,16-17,25H,13-15H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyIGXYHDQPEGCKEX-UHFFFAOYSA-N
MW558.00 g/mol
LogP7.22
Rot. Bonds9

About 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304071) has the molecular formula C29H27ClF3N3O3 and a molecular weight of 558.00 g/mol. Its IUPAC name is 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304071
Molecular FormulaC29H27ClF3N3O3
Molecular Weight558.00 g/mol
Exact Mass557.17
IUPAC Name3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2c(Cl)c(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C29H27ClF3N3O3/c1-17(2)15-25(19-3-5-20(6-4-19)28(39)34-14-13-26(37)38)36-24-12-11-22(27(30)23(24)16-35-36)18-7-9-21(10-8-18)29(31,32)33/h3-12,16-17,25H,13-15H2,1-2H3,(H,34,39)(H,37,38)
InChIKeyIGXYHDQPEGCKEX-UHFFFAOYSA-N
XLogP7.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304071) is 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is CC(C)CC(c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2c(Cl)c(-c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is IGXYHDQPEGCKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O3/c1-17(2)15-25(19-3-5-20(6-4-19)28(39)34-14-13-26(37)38)36-24-12-11-22(27(30)23(24)16-35-36)18-7-9-21(10-8-18)29(31,32)33/h3-12,16-17,25H,13-15H2,1-2H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 558.00 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-chloro-5-[4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).