methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate

C28H22F6N6O4 — CID 165177589

About methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate

methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate (PubChem CID 165177589) has the molecular formula C28H22F6N6O4 and a molecular weight of 620.51 g/mol. Its IUPAC name is methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
• PubChem CID: 165177589
• Molecular Formula: C28H22F6N6O4
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.16
• IUPAC Name: methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(-n2nc(C)nc2[C@H](C)NC(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C28H22F6N6O4/c1-14(23-37-15(2)39-40(23)22-9-8-16(13-35-22)26(43)44-3)36-25(42)20-6-4-5-7-21(20)38-24(41)17-10-18(27(29,30)31)12-19(11-17)28(32,33)34/h4-14H,1-3H3,(H,36,42)(H,38,41)/t14-/m0/s1
• InChIKey: HTMGETCHZHDUGE-AWEZNQCLSA-N
• XLogP: 5.54
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate (CID 165177589) is methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(-n2nc(C)nc2[C@H](C)NC(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.

What is the InChIKey of methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

The InChIKey is HTMGETCHZHDUGE-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H22F6N6O4/c1-14(23-37-15(2)39-40(23)22-9-8-16(13-35-22)26(43)44-3)36-25(42)20-6-4-5-7-21(20)38-24(41)17-10-18(27(29,30)31)12-19(11-17)28(32,33)34/h4-14H,1-3H3,(H,36,42)(H,38,41)/t14-/m0/s1.

What are the key properties of methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate?

methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate has a molecular weight of 620.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 165177589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).