2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide
C32H37F5N4O3 — CID 156872491
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide
SMILESC/C(N)=C/c1cc(C)cc(OC2CC2)c1N.CC1COc2c1cc(C(CNC=O)C(F)(F)F)nc2-c1ccc(F)cc1.CF
InChIInChI=1S/C18H16F4N2O2.C13H18N2O.CH3F/c1-10-8-26-17-13(10)6-15(14(7-23-9-25)18(20,21)22)24-16(17)11-2-4-12(19)5-3-11;1-8-5-10(7-9(2)14)13(15)12(6-8)16-11-3-4-11;1-2/h2-6,9-10,14H,7-8H2,1H3,(H,23,25);5-7,11H,3-4,14-15H2,1-2H3;1H3/b;9-7-;
InChIKeyCDEFDXWYFFHVMY-ASRJFLFRSA-N
MW620.66 g/mol
LogP6.80
Rot. Bonds8
About 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide
2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide (PubChem CID 156872491) has the molecular formula C32H37F5N4O3 and a molecular weight of 620.66 g/mol. Its IUPAC name is 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide.
Molecular Properties
| Compound Name | 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide |
|---|---|
| PubChem CID | 156872491 |
| Molecular Formula | C32H37F5N4O3 |
| Molecular Weight | 620.66 g/mol |
| Exact Mass | 620.28 |
| IUPAC Name | 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide |
| SMILES | C/C(N)=C/c1cc(C)cc(OC2CC2)c1N.CC1COc2c1cc(C(CNC=O)C(F)(F)F)nc2-c1ccc(F)cc1.CF |
| InChI | InChI=1S/C18H16F4N2O2.C13H18N2O.CH3F/c1-10-8-26-17-13(10)6-15(14(7-23-9-25)18(20,21)22)24-16(17)11-2-4-12(19)5-3-11;1-8-5-10(7-9(2)14)13(15)12(6-8)16-11-3-4-11;1-2/h2-6,9-10,14H,7-8H2,1H3,(H,23,25);5-7,11H,3-4,14-15H2,1-2H3;1H3/b;9-7-; |
| InChIKey | CDEFDXWYFFHVMY-ASRJFLFRSA-N |
| XLogP | 6.80 |
| TPSA | 112.49 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 620.66 |
| LogP ≤ 5 | 6.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide?
The IUPAC name of 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide (CID 156872491) is 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide.
What is the SMILES notation for 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide?
The canonical SMILES for 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide is C/C(N)=C/c1cc(C)cc(OC2CC2)c1N.CC1COc2c1cc(C(CNC=O)C(F)(F)F)nc2-c1ccc(F)cc1.CF.
What is the InChIKey of 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide?
The InChIKey is CDEFDXWYFFHVMY-ASRJFLFRSA-N. The full InChI is InChI=1S/C18H16F4N2O2.C13H18N2O.CH3F/c1-10-8-26-17-13(10)6-15(14(7-23-9-25)18(20,21)22)24-16(17)11-2-4-12(19)5-3-11;1-8-5-10(7-9(2)14)13(15)12(6-8)16-11-3-4-11;1-2/h2-6,9-10,14H,7-8H2,1H3,(H,23,25);5-7,11H,3-4,14-15H2,1-2H3;1H3/b;9-7-;.
What are the key properties of 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide?
2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide has a molecular weight of 620.66 g/mol, XLogP of 6.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-aminoprop-1-enyl]-6-cyclopropyloxy-4-methylaniline;fluoromethane;N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3-methyl-2,3-dihydrofuro[2,3-c]pyridin-5-yl]propyl]formamide is sourced from PubChem (CID 156872491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156872491 — identifiers, structure, computed properties (public domain)
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