About N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide (PubChem CID 146361603) has the molecular formula C32H36ClF3N4O2
and a molecular weight of 601.11 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide.
Molecular Properties
| Compound Name | N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide |
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| PubChem CID | 146361603 |
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| Molecular Formula | C32H36ClF3N4O2 |
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| Molecular Weight | 601.11 g/mol |
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| Exact Mass | 600.25 |
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| IUPAC Name | N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide |
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| SMILES | CCCc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(C(=O)NCCN)c1 |
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| InChI | InChI=1S/C32H36ClF3N4O2/c1-3-7-21-8-5-6-9-25(21)22-10-13-29(27(18-22)30(41)38-15-14-37)40-17-16-39(20-24(40)4-2)31(42)26-12-11-23(19-28(26)33)32(34,35)36/h5-6,8-13,18-19,24H,3-4,7,14-17,20,37H2,1-2H3,(H,38,41)/t24-/m1/s1 |
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| InChIKey | AWLVBLSJGIZSSE-XMMPIXPASA-N |
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| XLogP | 6.41 |
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| TPSA | 78.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.11 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide (CID 146361603) is N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide is CCCc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(C(F)(F)F)cc3Cl)C[C@H]2CC)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide?
The InChIKey is AWLVBLSJGIZSSE-XMMPIXPASA-N. The full InChI is InChI=1S/C32H36ClF3N4O2/c1-3-7-21-8-5-6-9-25(21)22-10-13-29(27(18-22)30(41)38-15-14-37)40-17-16-39(20-24(40)4-2)31(42)26-12-11-23(19-28(26)33)32(34,35)36/h5-6,8-13,18-19,24H,3-4,7,14-17,20,37H2,1-2H3,(H,38,41)/t24-/m1/s1.
What are the key properties of N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide?
N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide has a molecular weight of 601.11 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(2R)-4-[2-chloro-4-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-5-(2-propylphenyl)benzamide is sourced from PubChem (CID 146361603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).