3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

C30H29ClF3N3O3 — CID 134304099

IUPAC3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2cc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H29ClF3N3O3/c1-17(2)12-27(19-4-6-20(7-5-19)29(40)35-11-10-28(38)39)37-16-21-14-24(18(3)13-26(21)36-37)23-9-8-22(15-25(23)31)30(32,33)34/h4-9,13-17,27H,10-12H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyYTZGHPIBPWCZLG-UHFFFAOYSA-N
MW572.03 g/mol
LogP7.52
Rot. Bonds9

About 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304099) has the molecular formula C30H29ClF3N3O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304099
Molecular FormulaC30H29ClF3N3O3
Molecular Weight572.03 g/mol
Exact Mass571.18
IUPAC Name3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCc1cc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2cc1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H29ClF3N3O3/c1-17(2)12-27(19-4-6-20(7-5-19)29(40)35-11-10-28(38)39)37-16-21-14-24(18(3)13-26(21)36-37)23-9-8-22(15-25(23)31)30(32,33)34/h4-9,13-17,27H,10-12H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyYTZGHPIBPWCZLG-UHFFFAOYSA-N
XLogP7.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304099) is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is Cc1cc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2cc1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is YTZGHPIBPWCZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c1-17(2)12-27(19-4-6-20(7-5-19)29(40)35-11-10-28(38)39)37-16-21-14-24(18(3)13-26(21)36-37)23-9-8-22(15-25(23)31)30(32,33)34/h4-9,13-17,27H,10-12H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 572.03 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-6-methylindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).