3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid

C30H30F3N3O3S — CID 67527803

IUPAC3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2SC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O3S/c1-19(2)24-16-34-36(26-10-5-6-11-28(26)40-30(31,32)33)27(24)18-39-23-12-13-25(20(3)14-23)35(4)17-21-8-7-9-22(15-21)29(37)38/h5-16,19H,17-18H2,1-4H3,(H,37,38)
InChIKeyMTPKDJBLGXSRMN-UHFFFAOYSA-N
MW569.65 g/mol
LogP7.83
Rot. Bonds10

About 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid

3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid (PubChem CID 67527803) has the molecular formula C30H30F3N3O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid
PubChem CID67527803
Molecular FormulaC30H30F3N3O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC Name3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2SC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O3S/c1-19(2)24-16-34-36(26-10-5-6-11-28(26)40-30(31,32)33)27(24)18-39-23-12-13-25(20(3)14-23)35(4)17-21-8-7-9-22(15-21)29(37)38/h5-16,19H,17-18H2,1-4H3,(H,37,38)
InChIKeyMTPKDJBLGXSRMN-UHFFFAOYSA-N
XLogP7.83
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
The IUPAC name of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid (CID 67527803) is 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2SC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
The InChIKey is MTPKDJBLGXSRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3S/c1-19(2)24-16-34-36(26-10-5-6-11-28(26)40-30(31,32)33)27(24)18-39-23-12-13-25(20(3)14-23)35(4)17-21-8-7-9-22(15-21)29(37)38/h5-16,19H,17-18H2,1-4H3,(H,37,38).
What are the key properties of 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid?
3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid has a molecular weight of 569.65 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,2-dimethyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]anilino]methyl]benzoic acid is sourced from PubChem (CID 67527803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).