About (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol
(1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (PubChem CID 155046131) has the molecular formula C28H28F6N2O2
and a molecular weight of 538.53 g/mol. Its IUPAC name is (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.
Molecular Properties
| Compound Name | (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol |
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| PubChem CID | 155046131 |
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| Molecular Formula | C28H28F6N2O2 |
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| Molecular Weight | 538.53 g/mol |
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| Exact Mass | 538.21 |
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| IUPAC Name | (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol |
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| SMILES | O[C@@H](CNC(COCC1CC1)Cc1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F |
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| InChI | InChI=1S/C28H28F6N2O2/c29-27(30,31)21-10-8-20(9-11-21)24-13-12-23(26(36-24)28(32,33)34)25(37)15-35-22(17-38-16-19-6-7-19)14-18-4-2-1-3-5-18/h1-5,8-13,19,22,25,35,37H,6-7,14-17H2/t22?,25-/m0/s1 |
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| InChIKey | BNBLBFKZDJLIPG-TUXUZCGSSA-N |
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| XLogP | 6.45 |
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| TPSA | 54.38 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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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 | 538.53 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The IUPAC name of (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol (CID 155046131) is (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol.
What is the SMILES notation for (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The canonical SMILES for (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is O[C@@H](CNC(COCC1CC1)Cc1ccccc1)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1C(F)(F)F.
What is the InChIKey of (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
The InChIKey is BNBLBFKZDJLIPG-TUXUZCGSSA-N. The full InChI is InChI=1S/C28H28F6N2O2/c29-27(30,31)21-10-8-20(9-11-21)24-13-12-23(26(36-24)28(32,33)34)25(37)15-35-22(17-38-16-19-6-7-19)14-18-4-2-1-3-5-18/h1-5,8-13,19,22,25,35,37H,6-7,14-17H2/t22?,25-/m0/s1.
What are the key properties of (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol?
(1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol has a molecular weight of 538.53 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[1-(cyclopropylmethoxy)-3-phenylpropan-2-yl]amino]-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethanol is sourced from PubChem (CID 155046131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).