(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

C25H26F3N3O3 — CID 159552877

IUPAC(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCC[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O)[C@H](CCC(F)(F)F)C(N)=O
InChIInChI=1S/C25H26F3N3O3/c1-2-17(19(22(29)33)12-13-25(26,27)28)24(34)31-23-20(32)14-16-10-6-7-11-18(16)21(30-23)15-8-4-3-5-9-15/h3-11,17,19,23H,2,12-14H2,1H3,(H2,29,33)(H,31,34)/t17-,19+,23-/m1/s1
InChIKeyWLAOIUGOSJSUGL-HFJQGTKSSA-N
MW473.50 g/mol
LogP3.56
Rot. Bonds8

About (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 159552877) has the molecular formula C25H26F3N3O3 and a molecular weight of 473.50 g/mol. Its IUPAC name is (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID159552877
Molecular FormulaC25H26F3N3O3
Molecular Weight473.50 g/mol
Exact Mass473.19
IUPAC Name(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCC[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O)[C@H](CCC(F)(F)F)C(N)=O
InChIInChI=1S/C25H26F3N3O3/c1-2-17(19(22(29)33)12-13-25(26,27)28)24(34)31-23-20(32)14-16-10-6-7-11-18(16)21(30-23)15-8-4-3-5-9-15/h3-11,17,19,23H,2,12-14H2,1H3,(H2,29,33)(H,31,34)/t17-,19+,23-/m1/s1
InChIKeyWLAOIUGOSJSUGL-HFJQGTKSSA-N
XLogP3.56
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 147036786
(2R,3S)-3-[2-(2-aminoethylsulfanyl)acetyl]-6,6,6-trifluoro-N-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)hexanamide
CID 148983210
(2S,3R)-N'-[(3S)-1-(3-chlorophenyl)-6-ethyl-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 147767024
(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
(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
(2S,3R)-N'-[2-oxo-5-phenyl-1-(tritritiomethyl)-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66551082
(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
(2R,3S)-3-acetyl-N-[(3S)-6,8-dimethyl-4-oxo-1-phenyl-5,7-dihydro-3H-2-benzazepin-7-id-3-yl]-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanamide;yttrium
CID 159717770
(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
(2S,3R)-N'-[(3S)-6-chloro-1-(4-chlorophenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 158771551
(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 (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 159552877) is (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is CC[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O)[C@H](CCC(F)(F)F)C(N)=O.
What is the InChIKey of (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is WLAOIUGOSJSUGL-HFJQGTKSSA-N. The full InChI is InChI=1S/C25H26F3N3O3/c1-2-17(19(22(29)33)12-13-25(26,27)28)24(34)31-23-20(32)14-16-10-6-7-11-18(16)21(30-23)15-8-4-3-5-9-15/h3-11,17,19,23H,2,12-14H2,1H3,(H2,29,33)(H,31,34)/t17-,19+,23-/m1/s1.
What are the key properties of (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 473.50 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-ethyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 159552877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).