4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

C28H22F6N4O3 — CID 10303577

IUPAC4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCN1C(=O)C(NC(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C28H22F6N4O3/c1-38-21-5-3-2-4-20(21)23(16-7-9-17(10-8-16)24(35)40)37-25(26(38)41)36-22(39)11-6-15-12-18(27(29,30)31)14-19(13-15)28(32,33)34/h2-5,7-10,12-14,25H,6,11H2,1H3,(H2,35,40)(H,36,39)
InChIKeyIGOKGPLAMPOEED-UHFFFAOYSA-N
MW576.50 g/mol
LogP4.71
Rot. Bonds6

About 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide

4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 10303577) has the molecular formula C28H22F6N4O3 and a molecular weight of 576.50 g/mol. Its IUPAC name is 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID10303577
Molecular FormulaC28H22F6N4O3
Molecular Weight576.50 g/mol
Exact Mass576.16
IUPAC Name4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESCN1C(=O)C(NC(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21
InChIInChI=1S/C28H22F6N4O3/c1-38-21-5-3-2-4-20(21)23(16-7-9-17(10-8-16)24(35)40)37-25(26(38)41)36-22(39)11-6-15-12-18(27(29,30)31)14-19(13-15)28(32,33)34/h2-5,7-10,12-14,25H,6,11H2,1H3,(H2,35,40)(H,36,39)
InChIKeyIGOKGPLAMPOEED-UHFFFAOYSA-N
XLogP4.71
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide (CID 10303577) is 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is CN1C(=O)C(NC(=O)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21.
What is the InChIKey of 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is IGOKGPLAMPOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N4O3/c1-38-21-5-3-2-4-20(21)23(16-7-9-17(10-8-16)24(35)40)37-25(26(38)41)36-22(39)11-6-15-12-18(27(29,30)31)14-19(13-15)28(32,33)34/h2-5,7-10,12-14,25H,6,11H2,1H3,(H2,35,40)(H,36,39).
What are the key properties of 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 576.50 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 10303577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).