About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 24852996) has the molecular formula C29H26F9N5O
and a molecular weight of 631.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine |
|---|
| PubChem CID | 24852996 |
|---|
| Molecular Formula | C29H26F9N5O |
|---|
| Molecular Weight | 631.54 g/mol |
|---|
| Exact Mass | 631.20 |
|---|
| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine |
|---|
| SMILES | CCC(OCc1ccccc1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1 |
|---|
| InChI | InChI=1S/C29H26F9N5O/c1-3-25(44-17-18-7-5-4-6-8-18)24-10-9-21(27(30,31)32)13-20(24)16-43(26-39-41-42(2)40-26)15-19-11-22(28(33,34)35)14-23(12-19)29(36,37)38/h4-14,25H,3,15-17H2,1-2H3 |
|---|
| InChIKey | PKRJCXGPNINEKF-UHFFFAOYSA-N |
|---|
| XLogP | 8.14 |
|---|
| TPSA | 56.07 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 44 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 631.54 |
| LogP ≤ 5 | 8.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine 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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 24852996) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CCC(OCc1ccccc1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The InChIKey is PKRJCXGPNINEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F9N5O/c1-3-25(44-17-18-7-5-4-6-8-18)24-10-9-21(27(30,31)32)13-20(24)16-43(26-39-41-42(2)40-26)15-19-11-22(28(33,34)35)14-23(12-19)29(36,37)38/h4-14,25H,3,15-17H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 631.54 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-phenylmethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 24852996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).