N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C27H32F4N2O3 — CID 59052284

IUPACN-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C27H32F4N2O3/c1-18(12-19-13-21(27(29,30)31)16-22(28)14-19)17-33(11-9-23-6-5-10-32(23)2)26(34)20-7-8-24(35-3)25(15-20)36-4/h7-8,12-16,23H,5-6,9-11,17H2,1-4H3/b18-12+
InChIKeyOEXJNJYSGHNLML-LDADJPATSA-N
MW508.56 g/mol
LogP5.89
Rot. Bonds9

About N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 59052284) has the molecular formula C27H32F4N2O3 and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID59052284
Molecular FormulaC27H32F4N2O3
Molecular Weight508.56 g/mol
Exact Mass508.23
IUPAC NameN-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C27H32F4N2O3/c1-18(12-19-13-21(27(29,30)31)16-22(28)14-19)17-33(11-9-23-6-5-10-32(23)2)26(34)20-7-8-24(35-3)25(15-20)36-4/h7-8,12-16,23H,5-6,9-11,17H2,1-4H3/b18-12+
InChIKeyOEXJNJYSGHNLML-LDADJPATSA-N
XLogP5.89
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 59052284) is N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2cc(F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is OEXJNJYSGHNLML-LDADJPATSA-N. The full InChI is InChI=1S/C27H32F4N2O3/c1-18(12-19-13-21(27(29,30)31)16-22(28)14-19)17-33(11-9-23-6-5-10-32(23)2)26(34)20-7-8-24(35-3)25(15-20)36-4/h7-8,12-16,23H,5-6,9-11,17H2,1-4H3/b18-12+.
What are the key properties of N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 508.56 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 59052284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).