About [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone (PubChem CID 10302876) has the molecular formula C29H33F6N3O
and a molecular weight of 553.59 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone |
|---|
| PubChem CID | 10302876 |
|---|
| Molecular Formula | C29H33F6N3O |
|---|
| Molecular Weight | 553.59 g/mol |
|---|
| Exact Mass | 553.25 |
|---|
| IUPAC Name | [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone |
|---|
| SMILES | Cc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(CC3CC3)CC2)cc1 |
|---|
| InChI | InChI=1S/C29H33F6N3O/c1-19-2-6-21(7-3-19)25-18-38(9-8-26(25)37-12-10-36(11-13-37)17-20-4-5-20)27(39)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h2-3,6-7,14-16,20,25-26H,4-5,8-13,17-18H2,1H3 |
|---|
| InChIKey | IHOGKGJFWHGSMA-UHFFFAOYSA-N |
|---|
| XLogP | 6.06 |
|---|
| TPSA | 26.79 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 553.59 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]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 [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone (CID 10302876) is [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone is Cc1ccc(C2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC2N2CCN(CC3CC3)CC2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone?
The InChIKey is IHOGKGJFWHGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N3O/c1-19-2-6-21(7-3-19)25-18-38(9-8-26(25)37-12-10-36(11-13-37)17-20-4-5-20)27(39)22-14-23(28(30,31)32)16-24(15-22)29(33,34)35/h2-3,6-7,14-16,20,25-26H,4-5,8-13,17-18H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone has a molecular weight of 553.59 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 10302876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).