About methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 87308933) has the molecular formula C25H26ClF9N2O3
and a molecular weight of 608.93 g/mol. Its IUPAC name is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate |
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| PubChem CID | 87308933 |
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| Molecular Formula | C25H26ClF9N2O3 |
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| Molecular Weight | 608.93 g/mol |
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| Exact Mass | 608.15 |
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| IUPAC Name | methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate |
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| SMILES | CCCN(CCC)c1cc(Cl)c(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC |
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| InChI | InChI=1S/C25H26ClF9N2O3/c1-4-6-36(7-5-2)20-12-19(26)21(40-25(33,34)35)10-16(20)14-37(22(38)39-3)13-15-8-17(23(27,28)29)11-18(9-15)24(30,31)32/h8-12H,4-7,13-14H2,1-3H3 |
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| InChIKey | GNRCOLDKRNPBBA-UHFFFAOYSA-N |
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| XLogP | 8.67 |
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| TPSA | 42.01 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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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 | 608.93 |
| LogP ≤ 5 | 8.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate (CID 87308933) is methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate is CCCN(CCC)c1cc(Cl)c(OC(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is GNRCOLDKRNPBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF9N2O3/c1-4-6-36(7-5-2)20-12-19(26)21(40-25(33,34)35)10-16(20)14-37(22(38)39-3)13-15-8-17(23(27,28)29)11-18(9-15)24(30,31)32/h8-12H,4-7,13-14H2,1-3H3.
What are the key properties of methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate?
methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 608.93 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-chloro-2-(dipropylamino)-5-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 87308933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).