N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide

C26H23F3N4O3 — CID 60524193

IUPACN-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H23F3N4O3/c1-16-13-23(34)32-21-9-5-6-10-22(21)33(16)24(35)15-30-20-12-11-18(14-19(20)26(27,28)29)31-25(36)17-7-3-2-4-8-17/h2-12,14,16,30H,13,15H2,1H3,(H,31,36)(H,32,34)
InChIKeyGRMCFRGNNDRGPD-UHFFFAOYSA-N
MW496.49 g/mol
LogP5.13
Rot. Bonds5

About N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide

N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 60524193) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID60524193
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide
SMILESCC1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C26H23F3N4O3/c1-16-13-23(34)32-21-9-5-6-10-22(21)33(16)24(35)15-30-20-12-11-18(14-19(20)26(27,28)29)31-25(36)17-7-3-2-4-8-17/h2-12,14,16,30H,13,15H2,1H3,(H,31,36)(H,32,34)
InChIKeyGRMCFRGNNDRGPD-UHFFFAOYSA-N
XLogP5.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide (CID 60524193) is N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide is CC1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(NC(=O)c2ccccc2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GRMCFRGNNDRGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-16-13-23(34)32-21-9-5-6-10-22(21)33(16)24(35)15-30-20-12-11-18(14-19(20)26(27,28)29)31-25(36)17-7-3-2-4-8-17/h2-12,14,16,30H,13,15H2,1H3,(H,31,36)(H,32,34).
What are the key properties of N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide?
N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 496.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 60524193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).