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

C22H21F3N4O4 — CID 144592820

IUPACN-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)CC(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(O)c2NC1=O
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)10-9-13(11-16(26)31)20(32)29-19-21(33)28-18-14(7-4-8-15(18)30)17(27-19)12-5-2-1-3-6-12/h1-8,13,19,30H,9-11H2,(H2,26,31)(H,28,33)(H,29,32)
InChIKeyZKJMDANTQSMRAO-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.46
Rot. Bonds7

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

N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144592820) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound NameN-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID144592820
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)CC(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(O)c2NC1=O
InChIInChI=1S/C22H21F3N4O4/c23-22(24,25)10-9-13(11-16(26)31)20(32)29-19-21(33)28-18-14(7-4-8-15(18)30)17(27-19)12-5-2-1-3-6-12/h1-8,13,19,30H,9-11H2,(H2,26,31)(H,28,33)(H,29,32)
InChIKeyZKJMDANTQSMRAO-UHFFFAOYSA-N
XLogP2.46
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-cyano-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide;propane
CID 144592822
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-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
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
(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
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
benzene;N-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 144592940
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176

Frequently Asked Questions

What is the IUPAC name of N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide (CID 144592820) is N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide is NC(=O)CC(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(O)c2NC1=O.
What is the InChIKey of N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is ZKJMDANTQSMRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c23-22(24,25)10-9-13(11-16(26)31)20(32)29-19-21(33)28-18-14(7-4-8-15(18)30)17(27-19)12-5-2-1-3-6-12/h1-8,13,19,30H,9-11H2,(H2,26,31)(H,28,33)(H,29,32).
What are the key properties of N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide?
N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 462.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-hydroxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144592820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).