N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C24H20F3N3O3 — CID 67648195

IUPACN-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(C(F)(F)F)cc2)N=C(c2ccco2)c2ccccc21
InChIInChI=1S/C24H20F3N3O3/c1-30-18-6-3-2-5-17(18)21(19-7-4-14-33-19)29-22(23(30)32)28-20(31)13-10-15-8-11-16(12-9-15)24(25,26)27/h2-9,11-12,14,22H,10,13H2,1H3,(H,28,31)
InChIKeyUDXIXDVQABUARV-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.19
Rot. Bonds5

About N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 67648195) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID67648195
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC NameN-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCN1C(=O)C(NC(=O)CCc2ccc(C(F)(F)F)cc2)N=C(c2ccco2)c2ccccc21
InChIInChI=1S/C24H20F3N3O3/c1-30-18-6-3-2-5-17(18)21(19-7-4-14-33-19)29-22(23(30)32)28-20(31)13-10-15-8-11-16(12-9-15)24(25,26)27/h2-9,11-12,14,22H,10,13H2,1H3,(H,28,31)
InChIKeyUDXIXDVQABUARV-UHFFFAOYSA-N
XLogP4.19
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 67648195) is N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is CN1C(=O)C(NC(=O)CCc2ccc(C(F)(F)F)cc2)N=C(c2ccco2)c2ccccc21.
What is the InChIKey of N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is UDXIXDVQABUARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-30-18-6-3-2-5-17(18)21(19-7-4-14-33-19)29-22(23(30)32)28-20(31)13-10-15-8-11-16(12-9-15)24(25,26)27/h2-9,11-12,14,22H,10,13H2,1H3,(H,28,31).
What are the key properties of N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 455.44 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(furan-2-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67648195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).