About N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46842084) has the molecular formula C29H35F3N4O3
and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 46842084 |
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| Molecular Formula | C29H35F3N4O3 |
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| Molecular Weight | 544.62 g/mol |
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| Exact Mass | 544.27 |
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| IUPAC Name | N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide |
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| SMILES | Cc1ccccc1C(=O)N1CCC(CCN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1 |
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| InChI | InChI=1S/C29H35F3N4O3/c1-20-5-2-3-8-25(20)28(39)36-15-10-21(11-16-36)9-13-35-14-12-24(19-35)34-26(37)18-33-27(38)22-6-4-7-23(17-22)29(30,31)32/h2-8,17,21,24H,9-16,18-19H2,1H3,(H,33,38)(H,34,37)/t24-/m1/s1 |
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| InChIKey | NXRPRWZMYABEPP-XMMPIXPASA-N |
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| XLogP | 3.88 |
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| TPSA | 81.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.62 |
| LogP ≤ 5 | 3.88 |
| 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-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46842084) is N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccccc1C(=O)N1CCC(CCN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is NXRPRWZMYABEPP-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-20-5-2-3-8-25(20)28(39)36-15-10-21(11-16-36)9-13-35-14-12-24(19-35)34-26(37)18-33-27(38)22-6-4-7-23(17-22)29(30,31)32/h2-8,17,21,24H,9-16,18-19H2,1H3,(H,33,38)(H,34,37)/t24-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 544.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[2-[1-(2-methylbenzoyl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46842084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).