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

C26H25F5N4O3 — CID 123417546

IUPAC2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)C(C1CC(F)(F)C1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C26H25F5N4O3/c27-25(28)12-15(13-25)19(21(32)36)17(10-11-26(29,30)31)23(37)35-22-24(38)33-18-9-5-4-8-16(18)20(34-22)14-6-2-1-3-7-14/h1-9,15,17,19,22H,10-13H2,(H2,32,36)(H,33,38)(H,35,37)
InChIKeySVOOSDGRCIVKOG-UHFFFAOYSA-N
MW536.50 g/mol
LogP4.02
Rot. Bonds8

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

2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123417546) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID123417546
Molecular FormulaC26H25F5N4O3
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC Name2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)C(C1CC(F)(F)C1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C26H25F5N4O3/c27-25(28)12-15(13-25)19(21(32)36)17(10-11-26(29,30)31)23(37)35-22-24(38)33-18-9-5-4-8-16(18)20(34-22)14-6-2-1-3-7-14/h1-9,15,17,19,22H,10-13H2,(H2,32,36)(H,33,38)(H,35,37)
InChIKeySVOOSDGRCIVKOG-UHFFFAOYSA-N
XLogP4.02
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Related Compounds

(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 73442433
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 86343132
N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
CID 146242559
N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 140684221
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
(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
(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'-[(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
(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
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3,8,9-tetrahydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 162716845
(2R)-2-(2-methylpropyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)butanediamide
CID 142005631

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 123417546) is 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)C(C1CC(F)(F)C1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is SVOOSDGRCIVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O3/c27-25(28)12-15(13-25)19(21(32)36)17(10-11-26(29,30)31)23(37)35-22-24(38)33-18-9-5-4-8-16(18)20(34-22)14-6-2-1-3-7-14/h1-9,15,17,19,22H,10-13H2,(H2,32,36)(H,33,38)(H,35,37).
What are the key properties of 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide?
2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 536.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123417546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).