2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide

C33H29F3N4O3 — CID 137433663

IUPAC2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide
SMILESCc1nc2ccccc2nc1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)N=O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C33H29F3N4O3/c1-21-29(38-28-10-5-4-9-27(28)37-21)20-40(19-26-15-16-30(43-26)33(34,35)36)18-22-11-13-23(14-12-22)24-7-6-8-25(17-24)32(2,3)31(41)39-42/h4-17H,18-20H2,1-3H3
InChIKeyCNNJEBLQYMZFSL-UHFFFAOYSA-N
MW586.61 g/mol
LogP7.99
Rot. Bonds9

About 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide

2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide (PubChem CID 137433663) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide
PubChem CID137433663
Molecular FormulaC33H29F3N4O3
Molecular Weight586.61 g/mol
Exact Mass586.22
IUPAC Name2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide
SMILESCc1nc2ccccc2nc1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)N=O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C33H29F3N4O3/c1-21-29(38-28-10-5-4-9-27(28)37-21)20-40(19-26-15-16-30(43-26)33(34,35)36)18-22-11-13-23(14-12-22)24-7-6-8-25(17-24)32(2,3)31(41)39-42/h4-17H,18-20H2,1-3H3
InChIKeyCNNJEBLQYMZFSL-UHFFFAOYSA-N
XLogP7.99
TPSA88.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide?
The IUPAC name of 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide (CID 137433663) is 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide.
What is the SMILES notation for 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide?
The canonical SMILES for 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide is Cc1nc2ccccc2nc1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)N=O)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide?
The InChIKey is CNNJEBLQYMZFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-21-29(38-28-10-5-4-9-27(28)37-21)20-40(19-26-15-16-30(43-26)33(34,35)36)18-22-11-13-23(14-12-22)24-7-6-8-25(17-24)32(2,3)31(41)39-42/h4-17H,18-20H2,1-3H3.
What are the key properties of 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide?
2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide has a molecular weight of 586.61 g/mol, XLogP of 7.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[[(3-methylquinoxalin-2-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-N-oxopropanamide is sourced from PubChem (CID 137433663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).