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

C29H29F3N4O4 — CID 24862821

IUPAC3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)27-25(36(34-33-27)24-10-5-6-11-26(24)40-29(30,31)32)17-39-22-12-13-23(19(3)14-22)35(4)16-20-8-7-9-21(15-20)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38)
InChIKeyVXSPMOACFPKZRC-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.51
Rot. Bonds10

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

3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid (PubChem CID 24862821) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
PubChem CID24862821
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)27-25(36(34-33-27)24-10-5-6-11-26(24)40-29(30,31)32)17-39-22-12-13-23(19(3)14-22)35(4)16-20-8-7-9-21(15-20)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38)
InChIKeyVXSPMOACFPKZRC-UHFFFAOYSA-N
XLogP6.51
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]-2-(trifluoromethyl)benzoic acid
CID 23624289
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780220
3-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]benzoic acid
CID 24780223
3-[({6-[4-Isopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-benzoic Acid
CID 24780369
4-[[N,2-dimethyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]anilino]methyl]-2-methylbenzoic acid
CID 24780514
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic Acid
CID 24862741
3-[[4-[[3-(2-chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 24862824
4-[({6-[5-Isopropyl-3-(2-trifluoromethoxy-phenyl)-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-2-methyl-benzoic Acid
CID 24862900
4-[({6-[5-Isopropyl-3-(2-trifluoromethoxy-phenyl)-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-2-methyl-benzoic acid methyl ester
CID 66704201
4-[({4-[3-(2,6-dichlorophenyl)-5-trifluoromethyl-3H-[1,2,3]triazol-4-ylmethoxy]-2-methylphenyl}-methylamino)-methyl]-2-methyl-benzoic acid methyl ester
CID 66704211
3-[[[2-Methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 66704244
3-[[4-[[1-(2,6-difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylanilino]methyl]benzoic acid
CID 67527579

Frequently Asked Questions

What is the IUPAC name of 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid?
The IUPAC name of 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid (CID 24862821) is 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid?
The InChIKey is VXSPMOACFPKZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(2)27-25(36(34-33-27)24-10-5-6-11-26(24)40-29(30,31)32)17-39-22-12-13-23(19(3)14-22)35(4)16-20-8-7-9-21(15-20)28(37)38/h5-15,18H,16-17H2,1-4H3,(H,37,38).
What are the key properties of 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid?
3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid is sourced from PubChem (CID 24862821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).