3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C28H27F3N6O2 — CID 58366511

IUPAC3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C28H27F3N6O2/c1-18-5-6-20(12-26(18)37-17-25(34-35-37)21-11-24(39-2)15-32-14-21)27(38)33-23-10-19(16-36-7-3-4-8-36)9-22(13-23)28(29,30)31/h5-6,9-15,17H,3-4,7-8,16H2,1-2H3,(H,33,38)
InChIKeyRFADERVGRQNQNQ-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.51
Rot. Bonds7

About 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366511) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366511
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C28H27F3N6O2/c1-18-5-6-20(12-26(18)37-17-25(34-35-37)21-11-24(39-2)15-32-14-21)27(38)33-23-10-19(16-36-7-3-4-8-36)9-22(13-23)28(29,30)31/h5-6,9-15,17H,3-4,7-8,16H2,1-2H3,(H,33,38)
InChIKeyRFADERVGRQNQNQ-UHFFFAOYSA-N
XLogP5.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366511) is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1.
What is the InChIKey of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RFADERVGRQNQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-18-5-6-20(12-26(18)37-17-25(34-35-37)21-11-24(39-2)15-32-14-21)27(38)33-23-10-19(16-36-7-3-4-8-36)9-22(13-23)28(29,30)31/h5-6,9-15,17H,3-4,7-8,16H2,1-2H3,(H,33,38).
What are the key properties of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).