3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C27H30ClF3N2O — CID 70205454

IUPAC3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C27H30ClF3N2O/c1-4-5-6-20(25-17-22(28)10-7-18(25)2)13-15-32-19(3)24-14-16-33(26(24)34)23-11-8-21(9-12-23)27(29,30)31/h6-12,17,24,32H,3-5,13-16H2,1-2H3/b20-6-
InChIKeyVLYROBJFHWYNJE-IOXNKQMXSA-N
MW491.00 g/mol
LogP7.40
Rot. Bonds9

About 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 70205454) has the molecular formula C27H30ClF3N2O and a molecular weight of 491.00 g/mol. Its IUPAC name is 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID70205454
Molecular FormulaC27H30ClF3N2O
Molecular Weight491.00 g/mol
Exact Mass490.20
IUPAC Name3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESC=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C27H30ClF3N2O/c1-4-5-6-20(25-17-22(28)10-7-18(25)2)13-15-32-19(3)24-14-16-33(26(24)34)23-11-8-21(9-12-23)27(29,30)31/h6-12,17,24,32H,3-5,13-16H2,1-2H3/b20-6-
InChIKeyVLYROBJFHWYNJE-IOXNKQMXSA-N
XLogP7.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 70205454) is 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is C=C(NCC/C(=C/CCC)c1cc(Cl)ccc1C)C1CCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is VLYROBJFHWYNJE-IOXNKQMXSA-N. The full InChI is InChI=1S/C27H30ClF3N2O/c1-4-5-6-20(25-17-22(28)10-7-18(25)2)13-15-32-19(3)24-14-16-33(26(24)34)23-11-8-21(9-12-23)27(29,30)31/h6-12,17,24,32H,3-5,13-16H2,1-2H3/b20-6-.
What are the key properties of 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 491.00 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 70205454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).