About tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (PubChem CID 134227703) has the molecular formula C31H28ClF3N4O3S
and a molecular weight of 629.10 g/mol. Its IUPAC name is tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate |
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| PubChem CID | 134227703 |
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| Molecular Formula | C31H28ClF3N4O3S |
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| Molecular Weight | 629.10 g/mol |
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| Exact Mass | 628.15 |
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| IUPAC Name | tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate |
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| SMILES | CC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NSc1ccccc1 |
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| InChI | InChI=1S/C31H28ClF3N4O3S/c1-30(2,3)42-29(40)38-28(39-43-25-7-5-4-6-8-25)37-19-20-17-26(21-11-15-24(16-12-21)41-31(33,34)35)27(36-18-20)22-9-13-23(32)14-10-22/h4-18H,19H2,1-3H3,(H2,37,38,39,40) |
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| InChIKey | ZKLRISYHMBCDJE-UHFFFAOYSA-N |
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| XLogP | 8.65 |
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| TPSA | 84.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.10 |
| LogP ≤ 5 | 8.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate (CID 134227703) is tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(=N/Cc1cnc(-c2ccc(Cl)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1)NSc1ccccc1.
What is the InChIKey of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
The InChIKey is ZKLRISYHMBCDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O3S/c1-30(2,3)42-29(40)38-28(39-43-25-7-5-4-6-8-25)37-19-20-17-26(21-11-15-24(16-12-21)41-31(33,34)35)27(36-18-20)22-9-13-23(32)14-10-22/h4-18H,19H2,1-3H3,(H2,37,38,39,40).
What are the key properties of tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate?
tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate has a molecular weight of 629.10 g/mol, XLogP of 8.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[[6-(4-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-N-phenylsulfanylcarbamimidoyl]carbamate is sourced from PubChem (CID 134227703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).