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

C27H28F3N7O2 — CID 25169563

IUPAC3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28F3N7O2/c1-17-6-7-20(12-25(17)37-16-24(33-34-37)23-14-31-35(3)18(23)2)26(38)32-21-10-19(15-36-8-4-5-9-36)11-22(13-21)39-27(28,29)30/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,32,38)
InChIKeyZZRQXIVFBKCWJJ-UHFFFAOYSA-N
MW539.56 g/mol
LogP5.03
Rot. Bonds7

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

3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide (PubChem CID 25169563) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
PubChem CID25169563
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC Name3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H28F3N7O2/c1-17-6-7-20(12-25(17)37-16-24(33-34-37)23-14-31-35(3)18(23)2)26(38)32-21-10-19(15-36-8-4-5-9-36)11-22(13-21)39-27(28,29)30/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,32,38)
InChIKeyZZRQXIVFBKCWJJ-UHFFFAOYSA-N
XLogP5.03
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 55.03
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]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide (CID 25169563) is 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(OC(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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is ZZRQXIVFBKCWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-17-6-7-20(12-25(17)37-16-24(33-34-37)23-14-31-35(3)18(23)2)26(38)32-21-10-19(15-36-8-4-5-9-36)11-22(13-21)39-27(28,29)30/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,32,38).
What are the key properties of 3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide?
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 539.56 g/mol, XLogP of 5.03, 7 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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 25169563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).