3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine

C28H15ClF6N6O — CID 87705436

About 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine

3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 87705436) has the molecular formula C28H15ClF6N6O and a molecular weight of 600.91 g/mol. Its IUPAC name is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

• Compound Name: 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine
• PubChem CID: 87705436
• Molecular Formula: C28H15ClF6N6O
• Molecular Weight: 600.91 g/mol
• Exact Mass: 600.09
• IUPAC Name: 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine
• SMILES: FC(F)(F)c1cc(Cn2nnc(-c3onc4ccnc(-c5ccccc5Cl)c34)c2-c2ccncc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H15ClF6N6O/c29-20-4-2-1-3-19(20)23-22-21(7-10-37-23)39-42-26(22)24-25(16-5-8-36-9-6-16)41(40-38-24)14-15-11-17(27(30,31)32)13-18(12-15)28(33,34)35/h1-13H,14H2
• InChIKey: KGNDXJJBLFBYGH-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.91
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine?

The IUPAC name of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine (CID 87705436) is 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine.

What is the SMILES notation for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine?

The canonical SMILES for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine is FC(F)(F)c1cc(Cn2nnc(-c3onc4ccnc(-c5ccccc5Cl)c34)c2-c2ccncc2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine?

The InChIKey is KGNDXJJBLFBYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15ClF6N6O/c29-20-4-2-1-3-19(20)23-22-21(7-10-37-23)39-42-26(22)24-25(16-5-8-36-9-6-16)41(40-38-24)14-15-11-17(27(30,31)32)13-18(12-15)28(33,34)35/h1-13H,14H2.

What are the key properties of 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine?

3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 600.91 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-4-(2-chlorophenyl)-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 87705436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).