4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile

C23H23F3N4O2 — CID 55766307

IUPAC4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile
SMILESCCN(CC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H23F3N4O2/c1-3-29(15(2)17-10-8-16(13-27)9-11-17)14-22(32)30-19-7-5-4-6-18(19)28-21(31)12-20(30)23(24,25)26/h4-11,15,20H,3,12,14H2,1-2H3,(H,28,31)
InChIKeyQKYPEHASGZEKFX-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.25
Rot. Bonds5

About 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile

4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile (PubChem CID 55766307) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile
PubChem CID55766307
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile
SMILESCCN(CC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F)C(C)c1ccc(C#N)cc1
InChIInChI=1S/C23H23F3N4O2/c1-3-29(15(2)17-10-8-16(13-27)9-11-17)14-22(32)30-19-7-5-4-6-18(19)28-21(31)12-20(30)23(24,25)26/h4-11,15,20H,3,12,14H2,1-2H3,(H,28,31)
InChIKeyQKYPEHASGZEKFX-UHFFFAOYSA-N
XLogP4.25
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile
CID 24600962
5-[2-[benzyl(methyl)amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17440014
5-[2-[1-(4-chlorophenyl)propylamino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 47019054
(4S)-5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 100879349
5-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888584
5-[2-(2-cyclopropyl-4-hydroxypyrrolidin-1-yl)acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 138029782
(4S)-5-[2-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 29424238
5-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46689203
(4R)-5-(2-cyclohexylsulfanylacetyl)-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 97017247
methyl 2-methyl-2-[[2-oxo-2-[(4R)-2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]propanoate
CID 51967556
5-[2-(3-methylquinoxalin-2-yl)sulfanylacetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 42888603
5-[2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 112807457

Frequently Asked Questions

What is the IUPAC name of 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile (CID 55766307) is 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile is CCN(CC(=O)N1c2ccccc2NC(=O)CC1C(F)(F)F)C(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile?
The InChIKey is QKYPEHASGZEKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-3-29(15(2)17-10-8-16(13-27)9-11-17)14-22(32)30-19-7-5-4-6-18(19)28-21(31)12-20(30)23(24,25)26/h4-11,15,20H,3,12,14H2,1-2H3,(H,28,31).
What are the key properties of 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile?
4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile has a molecular weight of 444.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[ethyl-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 55766307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).