About [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (PubChem CID 10175375) has the molecular formula C29H18ClF6N5O
and a molecular weight of 601.94 g/mol. Its IUPAC name is [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
|---|
| PubChem CID | 10175375 |
|---|
| Molecular Formula | C29H18ClF6N5O |
|---|
| Molecular Weight | 601.94 g/mol |
|---|
| Exact Mass | 601.11 |
|---|
| IUPAC Name | [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone |
|---|
| SMILES | Nc1ccnc(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)c1C(=O)c1ccccc1Cl |
|---|
| InChI | InChI=1S/C29H18ClF6N5O/c30-21-9-5-4-8-20(21)27(42)23-22(37)10-11-38-24(23)25-26(17-6-2-1-3-7-17)41(40-39-25)15-16-12-18(28(31,32)33)14-19(13-16)29(34,35)36/h1-14H,15H2,(H2,37,38) |
|---|
| InChIKey | RFJLQRNIUHECBZ-UHFFFAOYSA-N |
|---|
| XLogP | 7.56 |
|---|
| TPSA | 86.69 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 601.94 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone 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 [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone (CID 10175375) is [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is Nc1ccnc(-c2nnn(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2-c2ccccc2)c1C(=O)c1ccccc1Cl.
What is the InChIKey of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
The InChIKey is RFJLQRNIUHECBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF6N5O/c30-21-9-5-4-8-20(21)27(42)23-22(37)10-11-38-24(23)25-26(17-6-2-1-3-7-17)41(40-39-25)15-16-12-18(28(31,32)33)14-19(13-16)29(34,35)36/h1-14H,15H2,(H2,37,38).
What are the key properties of [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone?
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone has a molecular weight of 601.94 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 10175375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).