About 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 121339568) has the molecular formula C29H27F3N6O3
and a molecular weight of 564.57 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
Molecular Properties
| Compound Name | 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea |
|---|
| PubChem CID | 121339568 |
|---|
| Molecular Formula | C29H27F3N6O3 |
|---|
| Molecular Weight | 564.57 g/mol |
|---|
| Exact Mass | 564.21 |
|---|
| IUPAC Name | 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea |
|---|
| SMILES | O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCC1CC1 |
|---|
| InChI | InChI=1S/C29H27F3N6O3/c30-29(31,32)41-22-11-9-21(10-12-22)33-28(39)34-25-15-19(23-3-1-2-4-24(23)27-35-37-38-36-27)14-20(13-17-5-6-17)26(25)40-16-18-7-8-18/h1-4,9-12,14-15,17-18H,5-8,13,16H2,(H2,33,34,39)(H,35,36,37,38) |
|---|
| InChIKey | ZIQQWOQEUJPZST-UHFFFAOYSA-N |
|---|
| XLogP | 6.82 |
|---|
| TPSA | 114.05 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 564.57 |
| LogP ≤ 5 | 6.82 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea 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-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 121339568) is 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(-c2ccccc2-c2nn[nH]n2)cc(CC2CC2)c1OCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZIQQWOQEUJPZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c30-29(31,32)41-22-11-9-21(10-12-22)33-28(39)34-25-15-19(23-3-1-2-4-24(23)27-35-37-38-36-27)14-20(13-17-5-6-17)26(25)40-16-18-7-8-18/h1-4,9-12,14-15,17-18H,5-8,13,16H2,(H2,33,34,39)(H,35,36,37,38).
What are the key properties of 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 564.57 g/mol, XLogP of 6.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)-3-(cyclopropylmethyl)-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 121339568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).