About (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol
(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol (PubChem CID 59834772) has the molecular formula C31H32Cl2FN5O
and a molecular weight of 580.54 g/mol. Its IUPAC name is (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol.
Molecular Properties
| Compound Name | (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol |
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| PubChem CID | 59834772 |
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| Molecular Formula | C31H32Cl2FN5O |
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| Molecular Weight | 580.54 g/mol |
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| Exact Mass | 579.20 |
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| IUPAC Name | (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol |
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| SMILES | OC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(Cc2cncnc2)CC1)Nc1ccc(F)c(Cl)c1 |
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| InChI | InChI=1S/C31H32Cl2FN5O/c32-26-3-1-2-25(14-26)22-4-6-23(7-5-22)28(18-37-31(40)38-27-8-9-30(34)29(33)15-27)24-10-12-39(13-11-24)19-21-16-35-20-36-17-21/h1-9,14-17,20,24,28,31,37-38,40H,10-13,18-19H2 |
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| InChIKey | YAPDBZLRKDCGQZ-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 73.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.54 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
The IUPAC name of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol (CID 59834772) is (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol.
What is the SMILES notation for (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
The canonical SMILES for (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol is OC(NCC(c1ccc(-c2cccc(Cl)c2)cc1)C1CCN(Cc2cncnc2)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
The InChIKey is YAPDBZLRKDCGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN5O/c32-26-3-1-2-25(14-26)22-4-6-23(7-5-22)28(18-37-31(40)38-27-8-9-30(34)29(33)15-27)24-10-12-39(13-11-24)19-21-16-35-20-36-17-21/h1-9,14-17,20,24,28,31,37-38,40H,10-13,18-19H2.
What are the key properties of (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol?
(3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol has a molecular weight of 580.54 g/mol, XLogP of 6.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoroanilino)-[[2-[4-(3-chlorophenyl)phenyl]-2-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]ethyl]amino]methanol is sourced from PubChem (CID 59834772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).