About N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 127027670) has the molecular formula C32H29F6N5O2
and a molecular weight of 629.61 g/mol. Its IUPAC name is N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
|---|
| PubChem CID | 127027670 |
|---|
| Molecular Formula | C32H29F6N5O2 |
|---|
| Molecular Weight | 629.61 g/mol |
|---|
| Exact Mass | 629.22 |
|---|
| IUPAC Name | N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
|---|
| SMILES | Cc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1 |
|---|
| InChI | InChI=1S/C32H29F6N5O2/c1-20-5-6-21(19-43-15-3-2-4-16-43)17-27(20)41-29(44)23-7-11-24(12-8-23)40-30-39-18-26(31(33,34)35)28(42-30)22-9-13-25(14-10-22)45-32(36,37)38/h5-14,17-18H,2-4,15-16,19H2,1H3,(H,41,44)(H,39,40,42) |
|---|
| InChIKey | MIDLJYVZAMZZQC-UHFFFAOYSA-N |
|---|
| XLogP | 8.35 |
|---|
| TPSA | 79.38 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 629.61 |
| LogP ≤ 5 | 8.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide 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-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 127027670) is N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is Cc1ccc(CN2CCCCC2)cc1NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MIDLJYVZAMZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F6N5O2/c1-20-5-6-21(19-43-15-3-2-4-16-43)17-27(20)41-29(44)23-7-11-24(12-8-23)40-30-39-18-26(31(33,34)35)28(42-30)22-9-13-25(14-10-22)45-32(36,37)38/h5-14,17-18H,2-4,15-16,19H2,1H3,(H,41,44)(H,39,40,42).
What are the key properties of N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 629.61 g/mol, XLogP of 8.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 127027670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).