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

C30H31F3N6O2 — CID 58366656

IUPAC3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)c(C)c(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C30H31F3N6O2/c1-19-7-8-21(13-28(19)39-18-27(36-37-39)22-12-25(41-3)16-34-15-22)29(40)35-24-11-23(17-38-9-5-4-6-10-38)20(2)26(14-24)30(31,32)33/h7-8,11-16,18H,4-6,9-10,17H2,1-3H3,(H,35,40)
InChIKeySVZQJJQADYSGBG-UHFFFAOYSA-N
MW564.61 g/mol
LogP6.21
Rot. Bonds7

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

3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58366656) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58366656
Molecular FormulaC30H31F3N6O2
Molecular Weight564.61 g/mol
Exact Mass564.25
IUPAC Name3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)c(C)c(C(F)(F)F)c4)ccc3C)nn2)c1
InChIInChI=1S/C30H31F3N6O2/c1-19-7-8-21(13-28(19)39-18-27(36-37-39)22-12-25(41-3)16-34-15-22)29(40)35-24-11-23(17-38-9-5-4-6-10-38)20(2)26(14-24)30(31,32)33/h7-8,11-16,18H,4-6,9-10,17H2,1-3H3,(H,35,40)
InChIKeySVZQJJQADYSGBG-UHFFFAOYSA-N
XLogP6.21
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.21
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-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 58366656) is 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(CN5CCCCC5)c(C)c(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-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SVZQJJQADYSGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-19-7-8-21(13-28(19)39-18-27(36-37-39)22-12-25(41-3)16-34-15-22)29(40)35-24-11-23(17-38-9-5-4-6-10-38)20(2)26(14-24)30(31,32)33/h7-8,11-16,18H,4-6,9-10,17H2,1-3H3,(H,35,40).
What are the key properties of 3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?
3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methyl-N-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.61 g/mol, XLogP of 6.21, 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-[4-methyl-3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).