methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate

C30H32F3N5O4 — CID 66704200

IUPACmethyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(OCc3c(C(C)C)nnn3-c3ccccc3OC(F)(F)F)nc2C)cc1C
InChIInChI=1S/C30H32F3N5O4/c1-18(2)28-25(38(37-36-28)24-8-6-7-9-26(24)42-30(31,32)33)17-41-27-13-11-22(20(4)35-27)16-34-15-21-10-12-23(19(3)14-21)29(39)40-5/h6-14,18,34H,15-17H2,1-5H3
InChIKeyVLNKOLMMSJAWHR-UHFFFAOYSA-N
MW583.61 g/mol
LogP5.96
Rot. Bonds11

About methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate

methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate (PubChem CID 66704200) has the molecular formula C30H32F3N5O4 and a molecular weight of 583.61 g/mol. Its IUPAC name is methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate
PubChem CID66704200
Molecular FormulaC30H32F3N5O4
Molecular Weight583.61 g/mol
Exact Mass583.24
IUPAC Namemethyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ccc(OCc3c(C(C)C)nnn3-c3ccccc3OC(F)(F)F)nc2C)cc1C
InChIInChI=1S/C30H32F3N5O4/c1-18(2)28-25(38(37-36-28)24-8-6-7-9-26(24)42-30(31,32)33)17-41-27-13-11-22(20(4)35-27)16-34-15-21-10-12-23(19(3)14-21)29(39)40-5/h6-14,18,34H,15-17H2,1-5H3
InChIKeyVLNKOLMMSJAWHR-UHFFFAOYSA-N
XLogP5.96
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate?
The IUPAC name of 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) is methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ccc(OCc3c(C(C)C)nnn3-c3ccccc3OC(F)(F)F)nc2C)cc1C.
What is the InChIKey of methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate?
The InChIKey is VLNKOLMMSJAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O4/c1-18(2)28-25(38(37-36-28)24-8-6-7-9-26(24)42-30(31,32)33)17-41-27-13-11-22(20(4)35-27)16-34-15-21-10-12-23(19(3)14-21)29(39)40-5/h6-14,18,34H,15-17H2,1-5H3.
What are the key properties of methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate?
methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate has a molecular weight of 583.61 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[[[2-methyl-6-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]triazol-4-yl]methoxy]-3-pyridinyl]methylamino]methyl]benzoate is sourced from PubChem (CID 66704200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).