3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C28H29F3N8O — CID 53464969

IUPAC3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N(C)C)CC3)c2)nn1
InChIInChI=1S/C28H29F3N8O/c1-18-4-5-19(27(40)34-26-14-21(6-9-33-26)28(29,30)31)13-25(18)39-17-24(35-36-39)20-12-23(16-32-15-20)38-10-7-22(8-11-38)37(2)3/h4-6,9,12-17,22H,7-8,10-11H2,1-3H3,(H,33,34,40)
InChIKeyLXCUQMOWNGHZSS-UHFFFAOYSA-N
MW550.59 g/mol
LogP4.83
Rot. Bonds6

About 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 53464969) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID53464969
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Name3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N(C)C)CC3)c2)nn1
InChIInChI=1S/C28H29F3N8O/c1-18-4-5-19(27(40)34-26-14-21(6-9-33-26)28(29,30)31)13-25(18)39-17-24(35-36-39)20-12-23(16-32-15-20)38-10-7-22(8-11-38)37(2)3/h4-6,9,12-17,22H,7-8,10-11H2,1-3H3,(H,33,34,40)
InChIKeyLXCUQMOWNGHZSS-UHFFFAOYSA-N
XLogP4.83
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 53464969) is 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1-n1cc(-c2cncc(N3CCC(N(C)C)CC3)c2)nn1.
What is the InChIKey of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is LXCUQMOWNGHZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-18-4-5-19(27(40)34-26-14-21(6-9-33-26)28(29,30)31)13-25(18)39-17-24(35-36-39)20-12-23(16-32-15-20)38-10-7-22(8-11-38)37(2)3/h4-6,9,12-17,22H,7-8,10-11H2,1-3H3,(H,33,34,40).
What are the key properties of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 550.59 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]triazol-1-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 53464969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).