About N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 146517661) has the molecular formula C23H30F4N6O3S
and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide |
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| PubChem CID | 146517661 |
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| Molecular Formula | C23H30F4N6O3S |
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| Molecular Weight | 546.59 g/mol |
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| Exact Mass | 546.20 |
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| IUPAC Name | N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide |
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| SMILES | C[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)c(N2CCC(F)CC2)c1 |
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| InChI | InChI=1S/C23H30F4N6O3S/c1-16-14-32(22(34)33-10-7-21(28-33)29-37(2,35)36)12-11-31(16)15-17-3-4-19(23(25,26)27)20(13-17)30-8-5-18(24)6-9-30/h3-4,7,10,13,16,18H,5-6,8-9,11-12,14-15H2,1-2H3,(H,28,29)/t16-/m0/s1 |
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| InChIKey | NCXQUJYHDPLRRD-INIZCTEOSA-N |
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| XLogP | 3.39 |
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| TPSA | 90.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.59 |
| LogP ≤ 5 | 3.39 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 146517661) is N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is C[C@H]1CN(C(=O)n2ccc(NS(C)(=O)=O)n2)CCN1Cc1ccc(C(F)(F)F)c(N2CCC(F)CC2)c1.
What is the InChIKey of N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is NCXQUJYHDPLRRD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30F4N6O3S/c1-16-14-32(22(34)33-10-7-21(28-33)29-37(2,35)36)12-11-31(16)15-17-3-4-19(23(25,26)27)20(13-17)30-8-5-18(24)6-9-30/h3-4,7,10,13,16,18H,5-6,8-9,11-12,14-15H2,1-2H3,(H,28,29)/t16-/m0/s1.
What are the key properties of N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 546.59 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 146517661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).