About 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid
1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 118302021) has the molecular formula C32H35FN2O2
and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 118302021 |
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| Molecular Formula | C32H35FN2O2 |
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| Molecular Weight | 498.64 g/mol |
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| Exact Mass | 498.27 |
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| IUPAC Name | 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid |
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| SMILES | O=C(O)C1(c2ccc(N3CCC(CN[C@@H]4CC4c4ccccc4)(Cc4ccc(F)cc4)CC3)cc2)CC1 |
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| InChI | InChI=1S/C32H35FN2O2/c33-26-10-6-23(7-11-26)21-31(22-34-29-20-28(29)24-4-2-1-3-5-24)16-18-35(19-17-31)27-12-8-25(9-13-27)32(14-15-32)30(36)37/h1-13,28-29,34H,14-22H2,(H,36,37)/t28?,29-/m1/s1 |
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| InChIKey | ZQWLYNFIQSHNNX-YPJJGMIRSA-N |
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| XLogP | 5.92 |
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| TPSA | 52.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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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 | 498.64 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid (CID 118302021) is 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(N3CCC(CN[C@@H]4CC4c4ccccc4)(Cc4ccc(F)cc4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZQWLYNFIQSHNNX-YPJJGMIRSA-N. The full InChI is InChI=1S/C32H35FN2O2/c33-26-10-6-23(7-11-26)21-31(22-34-29-20-28(29)24-4-2-1-3-5-24)16-18-35(19-17-31)27-12-8-25(9-13-27)32(14-15-32)30(36)37/h1-13,28-29,34H,14-22H2,(H,36,37)/t28?,29-/m1/s1.
What are the key properties of 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 498.64 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118302021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).