About [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride (PubChem CID 87716511) has the molecular formula C26H23Cl3F6N6O2
and a molecular weight of 671.86 g/mol. Its IUPAC name is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride.
Molecular Properties
| Compound Name | [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride |
|---|
| PubChem CID | 87716511 |
|---|
| Molecular Formula | C26H23Cl3F6N6O2 |
|---|
| Molecular Weight | 671.86 g/mol |
|---|
| Exact Mass | 670.09 |
|---|
| IUPAC Name | [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride |
|---|
| SMILES | Cl.Cl.NCCN(Cc1ccccc1Cl)C(=O)Oc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1 |
|---|
| InChI | InChI=1S/C26H21ClF6N6O2.2ClH/c27-21-4-2-1-3-18(21)15-38(10-7-34)24(40)41-23-22(17-5-8-35-9-6-17)39(37-36-23)14-16-11-19(25(28,29)30)13-20(12-16)26(31,32)33;;/h1-6,8-9,11-13H,7,10,14-15,34H2;2*1H |
|---|
| InChIKey | YEGXQZAUAZVFQS-UHFFFAOYSA-N |
|---|
| XLogP | 6.88 |
|---|
| TPSA | 99.16 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 671.86 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride 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 [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride?
The IUPAC name of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride (CID 87716511) is [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride.
What is the SMILES notation for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride?
The canonical SMILES for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride is Cl.Cl.NCCN(Cc1ccccc1Cl)C(=O)Oc1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1.
What is the InChIKey of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride?
The InChIKey is YEGXQZAUAZVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF6N6O2.2ClH/c27-21-4-2-1-3-18(21)15-38(10-7-34)24(40)41-23-22(17-5-8-35-9-6-17)39(37-36-23)14-16-11-19(25(28,29)30)13-20(12-16)26(31,32)33;;/h1-6,8-9,11-13H,7,10,14-15,34H2;2*1H.
What are the key properties of [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride?
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride has a molecular weight of 671.86 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl] N-(2-aminoethyl)-N-[(2-chlorophenyl)methyl]carbamate;dihydrochloride is sourced from PubChem (CID 87716511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).