About (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 86272315) has the molecular formula C30H37F3N4O
and a molecular weight of 526.65 g/mol. Its IUPAC name is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| PubChem CID | 86272315 |
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| Molecular Formula | C30H37F3N4O |
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| Molecular Weight | 526.65 g/mol |
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| Exact Mass | 526.29 |
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| IUPAC Name | (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide |
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| SMILES | O=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccnc(N2CCCC2)c1)C1CCN(C2CCCC2)CC1 |
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| InChI | InChI=1S/C30H37F3N4O/c31-30(32,33)25-10-7-23(8-11-25)9-12-29(38)37(27-14-19-35(20-15-27)26-5-1-2-6-26)22-24-13-16-34-28(21-24)36-17-3-4-18-36/h7-13,16,21,26-27H,1-6,14-15,17-20,22H2/b12-9+ |
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| InChIKey | CDOZZFXPTDPCRE-FMIVXFBMSA-N |
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| XLogP | 6.15 |
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| TPSA | 39.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.65 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 86272315) is (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)N(Cc1ccnc(N2CCCC2)c1)C1CCN(C2CCCC2)CC1.
What is the InChIKey of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CDOZZFXPTDPCRE-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H37F3N4O/c31-30(32,33)25-10-7-23(8-11-25)9-12-29(38)37(27-14-19-35(20-15-27)26-5-1-2-6-26)22-24-13-16-34-28(21-24)36-17-3-4-18-36/h7-13,16,21,26-27H,1-6,14-15,17-20,22H2/b12-9+.
What are the key properties of (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 526.65 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-cyclopentylpiperidin-4-yl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 86272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).