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

C30H29ClF3N3O4 — CID 134304091

IUPAC3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIInChI=1S/C30H29ClF3N3O4/c1-17(2)14-26(18-4-6-19(7-5-18)29(40)35-13-12-27(38)39)37-16-23-25(36-37)11-10-22(28(23)41-3)21-9-8-20(15-24(21)31)30(32,33)34/h4-11,15-17,26H,12-14H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyCKMPOAFHGMTZND-UHFFFAOYSA-N
MW588.03 g/mol
LogP7.22
Rot. Bonds10

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

3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (PubChem CID 134304091) has the molecular formula C30H29ClF3N3O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
PubChem CID134304091
Molecular FormulaC30H29ClF3N3O4
Molecular Weight588.03 g/mol
Exact Mass587.18
IUPAC Name3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
SMILESCOc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12
InChIInChI=1S/C30H29ClF3N3O4/c1-17(2)14-26(18-4-6-19(7-5-18)29(40)35-13-12-27(38)39)37-16-23-25(36-37)11-10-22(28(23)41-3)21-9-8-20(15-24(21)31)30(32,33)34/h4-11,15-17,26H,12-14H2,1-3H3,(H,35,40)(H,38,39)
InChIKeyCKMPOAFHGMTZND-UHFFFAOYSA-N
XLogP7.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.03
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[(1S)-1-[4-methoxy-5-[2-methyl-4-(trifluoromethyl)phenyl]indazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304088
3-[[4-[(1R)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304090
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304096
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304141
3-[[4-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]indazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304151
3-[[4-[(1S)-1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 134304171
3-[[5-[1-[5-[2-Chloro-4-(trifluoromethyl)phenyl]-4-ethoxyindazol-2-yl]-3-methylbutyl]pyridine-2-carbonyl]amino]propanoic acid
CID 134304173
3-[[4-[[3-(3,5-Dichlorophenyl)-5-[2-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 60170765
3-[[4-[1-[5-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189569
3-[[4-[1-[6-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189570
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189572

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid (CID 134304091) is 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is COc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12.
What is the InChIKey of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
The InChIKey is CKMPOAFHGMTZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N3O4/c1-17(2)14-26(18-4-6-19(7-5-18)29(40)35-13-12-27(38)39)37-16-23-25(36-37)11-10-22(28(23)41-3)21-9-8-20(15-24(21)31)30(32,33)34/h4-11,15-17,26H,12-14H2,1-3H3,(H,35,40)(H,38,39).
What are the key properties of 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid has a molecular weight of 588.03 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[5-[2-chloro-4-(trifluoromethyl)phenyl]-4-methoxyindazol-2-yl]-3-methylbutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 134304091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).