3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

C22H20F3N7O — CID 58103012

IUPAC3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESCc1ncn(-c2cccc(C(=O)Nc3cccc(-c4nncn4[C@@H](C)C(F)(F)F)n3)c2)c1C
InChIInChI=1S/C22H20F3N7O/c1-13-14(2)31(11-26-13)17-7-4-6-16(10-17)21(33)29-19-9-5-8-18(28-19)20-30-27-12-32(20)15(3)22(23,24)25/h4-12,15H,1-3H3,(H,28,29,33)/t15-/m0/s1
InChIKeyHFWQWJJXZZFIMY-HNNXBMFYSA-N
MW455.44 g/mol
LogP4.52
Rot. Bonds5

About 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 58103012) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID58103012
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESCc1ncn(-c2cccc(C(=O)Nc3cccc(-c4nncn4[C@@H](C)C(F)(F)F)n3)c2)c1C
InChIInChI=1S/C22H20F3N7O/c1-13-14(2)31(11-26-13)17-7-4-6-16(10-17)21(33)29-19-9-5-8-18(28-19)20-30-27-12-32(20)15(3)22(23,24)25/h4-12,15H,1-3H3,(H,28,29,33)/t15-/m0/s1
InChIKeyHFWQWJJXZZFIMY-HNNXBMFYSA-N
XLogP4.52
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (CID 58103012) is 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is Cc1ncn(-c2cccc(C(=O)Nc3cccc(-c4nncn4[C@@H](C)C(F)(F)F)n3)c2)c1C.
What is the InChIKey of 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is HFWQWJJXZZFIMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-13-14(2)31(11-26-13)17-7-4-6-16(10-17)21(33)29-19-9-5-8-18(28-19)20-30-27-12-32(20)15(3)22(23,24)25/h4-12,15H,1-3H3,(H,28,29,33)/t15-/m0/s1.
What are the key properties of 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 455.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylimidazol-1-yl)-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 58103012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).