4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde

C27H14ClF6N5O3 — CID 10290025

About 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde

4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde (PubChem CID 10290025) has the molecular formula C27H14ClF6N5O3 and a molecular weight of 605.88 g/mol. Its IUPAC name is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde.

Molecular Properties

• Compound Name: 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde
• PubChem CID: 10290025
• Molecular Formula: C27H14ClF6N5O3
• Molecular Weight: 605.88 g/mol
• Exact Mass: 605.07
• IUPAC Name: 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde
• SMILES: O=Cc1noc(-c2ccccc2Cl)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1
• InChI: InChI=1S/C27H14ClF6N5O3/c28-19-4-2-1-3-18(19)25-21(20(13-40)37-42-25)24(41)22-23(15-5-7-35-8-6-15)39(38-36-22)12-14-9-16(26(29,30)31)11-17(10-14)27(32,33)34/h1-11,13H,12H2
• InChIKey: MXIYUPPKDPLOFB-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 103.77 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.88
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde?

The IUPAC name of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde (CID 10290025) is 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde.

What is the SMILES notation for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde?

The canonical SMILES for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde is O=Cc1noc(-c2ccccc2Cl)c1C(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1.

What is the InChIKey of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde?

The InChIKey is MXIYUPPKDPLOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14ClF6N5O3/c28-19-4-2-1-3-18(19)25-21(20(13-40)37-42-25)24(41)22-23(15-5-7-35-8-6-15)39(38-36-22)12-14-9-16(26(29,30)31)11-17(10-14)27(32,33)34/h1-11,13H,12H2.

What are the key properties of 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde?

4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde has a molecular weight of 605.88 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazole-4-carbonyl]-5-(2-chlorophenyl)-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 10290025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).