About phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate
phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate (PubChem CID 147407189) has the molecular formula C31H36Cl2FN5O2
and a molecular weight of 600.57 g/mol. Its IUPAC name is phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate.
Molecular Properties
| Compound Name | phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate |
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| PubChem CID | 147407189 |
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| Molecular Formula | C31H36Cl2FN5O2 |
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| Molecular Weight | 600.57 g/mol |
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| Exact Mass | 599.22 |
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| IUPAC Name | phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate |
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| SMILES | CCC[C@H]1CN(c2ncc(NC(=O)Oc3ccccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1 |
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| InChI | InChI=1S/C31H36Cl2FN5O2/c1-2-6-26-21-38(30-28(33)18-24(19-35-30)36-31(40)41-27-7-4-3-5-8-27)15-16-39(26)25-11-13-37(14-12-25)20-22-9-10-23(32)17-29(22)34/h3-5,7-10,17-19,25-26H,2,6,11-16,20-21H2,1H3,(H,36,40)/t26-/m0/s1 |
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| InChIKey | DPWXUTHMWBCBJN-SANMLTNESA-N |
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| XLogP | 7.09 |
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| TPSA | 60.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.57 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate (CID 147407189) is phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate is CCC[C@H]1CN(c2ncc(NC(=O)Oc3ccccc3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate?
The InChIKey is DPWXUTHMWBCBJN-SANMLTNESA-N. The full InChI is InChI=1S/C31H36Cl2FN5O2/c1-2-6-26-21-38(30-28(33)18-24(19-35-30)36-31(40)41-27-7-4-3-5-8-27)15-16-39(26)25-11-13-37(14-12-25)20-22-9-10-23(32)17-29(22)34/h3-5,7-10,17-19,25-26H,2,6,11-16,20-21H2,1H3,(H,36,40)/t26-/m0/s1.
What are the key properties of phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate?
phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate has a molecular weight of 600.57 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-propylpiperazin-1-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 147407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).