About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 10304327) has the molecular formula C28H28ClF3N4O4S
and a molecular weight of 609.07 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide |
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| PubChem CID | 10304327 |
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| Molecular Formula | C28H28ClF3N4O4S |
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| Molecular Weight | 609.07 g/mol |
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| Exact Mass | 608.15 |
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| IUPAC Name | N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide |
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| SMILES | CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccc(C(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C28H28ClF3N4O4S/c1-41(39,40)34-23-4-2-3-5-25(23)35-14-16-36(17-15-35)27(38)24(18-19-6-12-22(29)13-7-19)33-26(37)20-8-10-21(11-9-20)28(30,31)32/h2-13,24,34H,14-18H2,1H3,(H,33,37)/t24-/m1/s1 |
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| InChIKey | UKEKSQKPEHAPQS-XMMPIXPASA-N |
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| XLogP | 4.42 |
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| TPSA | 98.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 609.07 |
| LogP ≤ 5 | 4.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide (CID 10304327) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is UKEKSQKPEHAPQS-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28ClF3N4O4S/c1-41(39,40)34-23-4-2-3-5-25(23)35-14-16-36(17-15-35)27(38)24(18-19-6-12-22(29)13-7-19)33-26(37)20-8-10-21(11-9-20)28(30,31)32/h2-13,24,34H,14-18H2,1H3,(H,33,37)/t24-/m1/s1.
What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 609.07 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 10304327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).