3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C29H33F3N8O — CID 58366321

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H33F3N8O/c1-18(2)38-8-10-39(11-9-38)24-14-22(29(30,31)32)13-23(15-24)34-28(41)21-7-6-19(3)27(12-21)40-17-26(35-36-40)25-16-33-37(5)20(25)4/h6-7,12-18H,8-11H2,1-5H3,(H,34,41)
InChIKeyVRJFXAJJVJXFCL-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.09
Rot. Bonds6

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366321) has the molecular formula C29H33F3N8O and a molecular weight of 566.63 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366321
Molecular FormulaC29H33F3N8O
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H33F3N8O/c1-18(2)38-8-10-39(11-9-38)24-14-22(29(30,31)32)13-23(15-24)34-28(41)21-7-6-19(3)27(12-21)40-17-26(35-36-40)25-16-33-37(5)20(25)4/h6-7,12-18H,8-11H2,1-5H3,(H,34,41)
InChIKeyVRJFXAJJVJXFCL-UHFFFAOYSA-N
XLogP5.09
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(5-Quinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
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3-[4-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
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3-[4-[(3-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
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N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]-3-(trifluoromethyl)benzamide
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US10889564, Example 50
CID 129127275
(3S,4R)-N-(1-benzylpyrazol-4-yl)-3,4-dimethyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
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(4R)-N-(1-benzylpyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-7-carboxamide
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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-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366321) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)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-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VRJFXAJJVJXFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O/c1-18(2)38-8-10-39(11-9-38)24-14-22(29(30,31)32)13-23(15-24)34-28(41)21-7-6-19(3)27(12-21)40-17-26(35-36-40)25-16-33-37(5)20(25)4/h6-7,12-18H,8-11H2,1-5H3,(H,34,41).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 566.63 g/mol, XLogP of 5.09, 6 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]-4-methyl-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).