2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid

C29H30F3N5O4 — CID 24862900

IUPAC2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)nnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O
InChIInChI=1S/C29H30F3N5O4/c1-17(2)27-24(37(35-34-27)23-8-6-7-9-25(23)41-29(30,31)32)16-40-26-13-12-22(19(4)33-26)36(5)15-20-10-11-21(28(38)39)18(3)14-20/h6-14,17H,15-16H2,1-5H3,(H,38,39)
InChIKeySQXZQHJANHWQQW-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.21
Rot. Bonds10

About 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid

2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (PubChem CID 24862900) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
PubChem CID24862900
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid
SMILESCc1cc(CN(C)c2ccc(OCc3c(C(C)C)nnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O
InChIInChI=1S/C29H30F3N5O4/c1-17(2)27-24(37(35-34-27)23-8-6-7-9-25(23)41-29(30,31)32)16-40-26-13-12-22(19(4)33-26)36(5)15-20-10-11-21(28(38)39)18(3)14-20/h6-14,17H,15-16H2,1-5H3,(H,38,39)
InChIKeySQXZQHJANHWQQW-UHFFFAOYSA-N
XLogP6.21
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyridin-2-yl]-3-(trifluoromethyl)benzoic acid
CID 90317266
4-[1-(4-Pyridin-3-yloxyphenyl)triazol-4-yl]benzoic acid
CID 162646725
4-[1-[6-(4-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162648779
4-[1-(4-Methyl-6-phenoxy-3-pyridinyl)triazol-4-yl]benzoic acid
CID 162665310
4-[1-[6-(2-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162676089
4-[1-[6-(3-Fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
CID 162676187
4-[[Methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780224
3-[({6-[4-Isopropyl-2-(2-trifluoromethoxy-phenyl)-2H-pyrazol-3-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-benzoic Acid
CID 24780369
2-Methoxy-5-[[methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780370
4-[[Methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]-2-pentylbenzoic acid
CID 24780371
2-Methyl-4-[[methyl-[2-methyl-6-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]pyridin-3-yl]amino]methyl]benzoic acid
CID 24780372
3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 24862821

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid (CID 24862900) is 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid is Cc1cc(CN(C)c2ccc(OCc3c(C(C)C)nnn3-c3ccccc3OC(F)(F)F)nc2C)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
The InChIKey is SQXZQHJANHWQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-17(2)27-24(37(35-34-27)23-8-6-7-9-25(23)41-29(30,31)32)16-40-26-13-12-22(19(4)33-26)36(5)15-20-10-11-21(28(38)39)18(3)14-20/h6-14,17H,15-16H2,1-5H3,(H,38,39).
What are the key properties of 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid?
2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid has a molecular weight of 569.58 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[methyl-[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]amino]methyl]benzoic acid is sourced from PubChem (CID 24862900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).