N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide

C25H18F3N3O2S — CID 68507814

IUPACN-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)C=Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C25H18F3N3O2S/c1-31(15-17-4-8-19-20(14-17)30-13-12-29-19)23(32)11-5-16-2-6-18(7-3-16)21-9-10-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3
InChIKeyDIOMEHVANCOZMS-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.78
Rot. Bonds6

About N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide

N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (PubChem CID 68507814) has the molecular formula C25H18F3N3O2S and a molecular weight of 481.50 g/mol. Its IUPAC name is N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
PubChem CID68507814
Molecular FormulaC25H18F3N3O2S
Molecular Weight481.50 g/mol
Exact Mass481.11
IUPAC NameN-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
SMILESCN(Cc1ccc2nccnc2c1)C(=O)C=Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C25H18F3N3O2S/c1-31(15-17-4-8-19-20(14-17)30-13-12-29-19)23(32)11-5-16-2-6-18(7-3-16)21-9-10-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3
InChIKeyDIOMEHVANCOZMS-UHFFFAOYSA-N
XLogP5.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide (CID 68507814) is N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is CN(Cc1ccc2nccnc2c1)C(=O)C=Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
The InChIKey is DIOMEHVANCOZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2S/c1-31(15-17-4-8-19-20(14-17)30-13-12-29-19)23(32)11-5-16-2-6-18(7-3-16)21-9-10-22(34-21)24(33)25(26,27)28/h2-14H,15H2,1H3.
What are the key properties of N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide?
N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide has a molecular weight of 481.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 68507814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).