N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane

C26H28F3N5O3 — CID 144592822

IUPACN-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane
SMILESCCC.N#Cc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(N)=O)N=C2c1ccccc1
InChIInChI=1S/C23H20F3N5O3.C3H8/c24-23(25,26)10-9-14(11-17(28)32)21(33)31-20-22(34)30-19-15(12-27)7-4-8-16(19)18(29-20)13-5-2-1-3-6-13;1-3-2/h1-8,14,20H,9-11H2,(H2,28,32)(H,30,34)(H,31,33);3H2,1-2H3
InChIKeyQAUQTMORYAESST-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.04
Rot. Bonds7

About N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane

N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane (PubChem CID 144592822) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane.

Molecular Properties

Compound NameN-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane
PubChem CID144592822
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane
SMILESCCC.N#Cc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(N)=O)N=C2c1ccccc1
InChIInChI=1S/C23H20F3N5O3.C3H8/c24-23(25,26)10-9-14(11-17(28)32)21(33)31-20-22(34)30-19-15(12-27)7-4-8-16(19)18(29-20)13-5-2-1-3-6-13;1-3-2/h1-8,14,20H,9-11H2,(H2,28,32)(H,30,34)(H,31,33);3H2,1-2H3
InChIKeyQAUQTMORYAESST-UHFFFAOYSA-N
XLogP4.04
TPSA137.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592820
N-[2-oxo-5-phenyl-9-(trifluoromethyl)-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592841
N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592844
N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane
CID 144592815
N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592731
(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66550684
(2R,3S)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-propyl-2-(3,3,3-trifluoropropyl)butanediamide
CID 90083249
(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 90072240
tert-butyl 6,6,6-trifluoro-3-[[9-(2-methoxyethylamino)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoate
CID 144592972
(2R,3S)-3-(3,3-difluorobutyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306145
N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 140687713
2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955

Frequently Asked Questions

What is the IUPAC name of N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane?
The IUPAC name of N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane (CID 144592822) is N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane.
What is the SMILES notation for N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane?
The canonical SMILES for N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane is CCC.N#Cc1cccc2c1NC(=O)C(NC(=O)C(CCC(F)(F)F)CC(N)=O)N=C2c1ccccc1.
What is the InChIKey of N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane?
The InChIKey is QAUQTMORYAESST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O3.C3H8/c24-23(25,26)10-9-14(11-17(28)32)21(33)31-20-22(34)30-19-15(12-27)7-4-8-16(19)18(29-20)13-5-2-1-3-6-13;1-3-2/h1-8,14,20H,9-11H2,(H2,28,32)(H,30,34)(H,31,33);3H2,1-2H3.
What are the key properties of N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane?
N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane has a molecular weight of 515.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane is sourced from PubChem (CID 144592822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).