3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide

C29H33F3N8O2 — CID 58366432

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN3CCCC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H33F3N8O2/c1-19-7-8-21(13-27(19)40-18-26(35-36-40)25-17-33-38(4)20(25)2)28(41)34-22-14-23(16-24(15-22)42-29(30,31)32)37(3)11-12-39-9-5-6-10-39/h7-8,13-18H,5-6,9-12H2,1-4H3,(H,34,41)
InChIKeyAORVJNCIZDFXNL-UHFFFAOYSA-N
MW582.63 g/mol
LogP4.97
Rot. Bonds9

About 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 58366432) has the molecular formula C29H33F3N8O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID58366432
Molecular FormulaC29H33F3N8O2
Molecular Weight582.63 g/mol
Exact Mass582.27
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN3CCCC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H33F3N8O2/c1-19-7-8-21(13-27(19)40-18-26(35-36-40)25-17-33-38(4)20(25)2)28(41)34-22-14-23(16-24(15-22)42-29(30,31)32)37(3)11-12-39-9-5-6-10-39/h7-8,13-18H,5-6,9-12H2,1-4H3,(H,34,41)
InChIKeyAORVJNCIZDFXNL-UHFFFAOYSA-N
XLogP4.97
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide (CID 58366432) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(OC(F)(F)F)cc(N(C)CCN3CCCC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is AORVJNCIZDFXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O2/c1-19-7-8-21(13-27(19)40-18-26(35-36-40)25-17-33-38(4)20(25)2)28(41)34-22-14-23(16-24(15-22)42-29(30,31)32)37(3)11-12-39-9-5-6-10-39/h7-8,13-18H,5-6,9-12H2,1-4H3,(H,34,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 582.63 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-[methyl(2-pyrrolidin-1-ylethyl)amino]-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 58366432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).