3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C28H32F3N7O2 — CID 58366623

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN(C)C(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N7O2/c1-16(2)36(5)14-20-10-21(12-23(26(20)40-7)28(29,30)31)33-27(39)19-9-8-17(3)25(11-19)38-15-24(34-35-38)22-13-32-37(6)18(22)4/h8-13,15-16H,14H2,1-7H3,(H,33,39)
InChIKeyOEWKGUMVKIVMKH-UHFFFAOYSA-N
MW555.61 g/mol
LogP5.40
Rot. Bonds8

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58366623) has the molecular formula C28H32F3N7O2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58366623
Molecular FormulaC28H32F3N7O2
Molecular Weight555.61 g/mol
Exact Mass555.26
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCOc1c(CN(C)C(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N7O2/c1-16(2)36(5)14-20-10-21(12-23(26(20)40-7)28(29,30)31)33-27(39)19-9-8-17(3)25(11-19)38-15-24(34-35-38)22-13-32-37(6)18(22)4/h8-13,15-16H,14H2,1-7H3,(H,33,39)
InChIKeyOEWKGUMVKIVMKH-UHFFFAOYSA-N
XLogP5.40
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58366623) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(CN(C)C(C)C)cc(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is OEWKGUMVKIVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O2/c1-16(2)36(5)14-20-10-21(12-23(26(20)40-7)28(29,30)31)33-27(39)19-9-8-17(3)25(11-19)38-15-24(34-35-38)22-13-32-37(6)18(22)4/h8-13,15-16H,14H2,1-7H3,(H,33,39).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 555.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-[[methyl(propan-2-yl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58366623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).