2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C23H22F6N4O3 — CID 74935673

IUPAC2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(CC(=O)N1CC(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H22F6N4O3/c24-16-8-18(26)17(25)6-14(16)5-15(30)7-21(35)32-9-13-3-1-2-4-19(13)33(22(36)11-32)10-20(34)31-12-23(27,28)29/h1-4,6,8,15H,5,7,9-12,30H2,(H,31,34)
InChIKeyRMQTZCVOVMGXPB-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.42
Rot. Bonds7

About 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 74935673) has the molecular formula C23H22F6N4O3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID74935673
Molecular FormulaC23H22F6N4O3
Molecular Weight516.44 g/mol
Exact Mass516.16
IUPAC Name2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESNC(CC(=O)N1CC(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C23H22F6N4O3/c24-16-8-18(26)17(25)6-14(16)5-15(30)7-21(35)32-9-13-3-1-2-4-19(13)33(22(36)11-32)10-20(34)31-12-23(27,28)29/h1-4,6,8,15H,5,7,9-12,30H2,(H,31,34)
InChIKeyRMQTZCVOVMGXPB-UHFFFAOYSA-N
XLogP2.42
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methyl-3,5-dihydro-1,4-benzodiazepin-2-one
CID 68638387
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one
CID 74936189
(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837021
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87723004
3-amino-1-(1-amino-7-methoxy-2-methylidene-3,5-dihydro-1,4-benzodiazepin-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837087
(3R)-3-amino-1-[(4S)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70689716
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
(3R)-3-amino-1-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70693039
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-pyridin-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;dihydrochloride
CID 86646920
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;formaldehyde
CID 143429048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 74935673) is 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is NC(CC(=O)N1CC(=O)N(CC(=O)NCC(F)(F)F)c2ccccc2C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RMQTZCVOVMGXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O3/c24-16-8-18(26)17(25)6-14(16)5-15(30)7-21(35)32-9-13-3-1-2-4-19(13)33(22(36)11-32)10-20(34)31-12-23(27,28)29/h1-4,6,8,15H,5,7,9-12,30H2,(H,31,34).
What are the key properties of 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 516.44 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 74935673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).