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

C29H29F3N4O4 — CID 66704244

IUPAC3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)27-25(36(35-34-27)24-9-4-5-10-26(24)40-29(30,31)32)17-39-23-12-11-22(19(3)13-23)16-33-15-20-7-6-8-21(14-20)28(37)38/h4-14,18,33H,15-17H2,1-3H3,(H,37,38)
InChIKeyAKOJKSPVHWZFJD-UHFFFAOYSA-N
MW554.57 g/mol
LogP6.16
Rot. Bonds11

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

3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 66704244) has the molecular formula C29H29F3N4O4 and a molecular weight of 554.57 g/mol. Its IUPAC name is 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID66704244
Molecular FormulaC29H29F3N4O4
Molecular Weight554.57 g/mol
Exact Mass554.21
IUPAC Name3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C29H29F3N4O4/c1-18(2)27-25(36(35-34-27)24-9-4-5-10-26(24)40-29(30,31)32)17-39-23-12-11-22(19(3)13-23)16-33-15-20-7-6-8-21(14-20)28(37)38/h4-14,18,33H,15-17H2,1-3H3,(H,37,38)
InChIKeyAKOJKSPVHWZFJD-UHFFFAOYSA-N
XLogP6.16
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 24862821
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
Methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate
CID 66704200
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
Methyl 4-[[[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]-2-methylbenzoate
CID 66704210
3-[[[4-[[3-(2-Chloro-6-fluorophenyl)-5-propan-2-yltriazol-4-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 66704306
3-[[[4-[[1-(2,6-Difluorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 67527578
4-[[[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 67527709
3-[[[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethoxy)phenyl]pyrazol-3-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 67528037
4-[[[4-[[4-Cyclopropyl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]-2-methylphenyl]methylamino]methyl]benzoic acid
CID 67528260
3-[[[2-Methyl-4-[[4-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
CID 67528565
3-[(E)-2-[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]phenyl]ethenyl]benzoic acid
CID 67528768

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (CID 66704244) is 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)nnn2-c2ccccc2OC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is AKOJKSPVHWZFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4/c1-18(2)27-25(36(35-34-27)24-9-4-5-10-26(24)40-29(30,31)32)17-39-23-12-11-22(19(3)13-23)16-33-15-20-7-6-8-21(14-20)28(37)38/h4-14,18,33H,15-17H2,1-3H3,(H,37,38).
What are the key properties of 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 66704244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).