About [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone (PubChem CID 10239744) has the molecular formula C28H17F6N5O
and a molecular weight of 553.47 g/mol. Its IUPAC name is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone.
Molecular Properties
| Compound Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone |
|---|
| PubChem CID | 10239744 |
|---|
| Molecular Formula | C28H17F6N5O |
|---|
| Molecular Weight | 553.47 g/mol |
|---|
| Exact Mass | 553.13 |
|---|
| IUPAC Name | [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone |
|---|
| SMILES | O=C(c1ccccc1)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1 |
|---|
| InChI | InChI=1S/C28H17F6N5O/c29-27(30,31)20-13-17(14-21(15-20)28(32,33)34)16-39-25(18-8-11-35-12-9-18)24(37-38-39)23-22(7-4-10-36-23)26(40)19-5-2-1-3-6-19/h1-15H,16H2 |
|---|
| InChIKey | DKHLRIALSSMNMH-UHFFFAOYSA-N |
|---|
| XLogP | 6.72 |
|---|
| TPSA | 73.56 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.47 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone 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 [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone?
The IUPAC name of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone (CID 10239744) is [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone.
What is the SMILES notation for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone?
The canonical SMILES for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone is O=C(c1ccccc1)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone?
The InChIKey is DKHLRIALSSMNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F6N5O/c29-27(30,31)20-13-17(14-21(15-20)28(32,33)34)16-39-25(18-8-11-35-12-9-18)24(37-38-39)23-22(7-4-10-36-23)26(40)19-5-2-1-3-6-19/h1-15H,16H2.
What are the key properties of [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone?
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone has a molecular weight of 553.47 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-phenylmethanone is sourced from PubChem (CID 10239744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).