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

C27H30F3N3O3 — CID 147036786

IUPAC(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O
InChIInChI=1S/C27H30F3N3O3/c1-2-3-12-20(24(31)35)21(14-15-27(28,29)30)26(36)33-25-22(34)16-18-11-7-8-13-19(18)23(32-25)17-9-5-4-6-10-17/h4-11,13,20-21,25H,2-3,12,14-16H2,1H3,(H2,31,35)(H,33,36)/t20-,21+,25+/m0/s1
InChIKeyAYQULJRIJCQCDG-BPYKYCOYSA-N
MW501.55 g/mol
LogP4.34
Rot. Bonds10

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

(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 147036786) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID147036786
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCC[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O
InChIInChI=1S/C27H30F3N3O3/c1-2-3-12-20(24(31)35)21(14-15-27(28,29)30)26(36)33-25-22(34)16-18-11-7-8-13-19(18)23(32-25)17-9-5-4-6-10-17/h4-11,13,20-21,25H,2-3,12,14-16H2,1H3,(H2,31,35)(H,33,36)/t20-,21+,25+/m0/s1
InChIKeyAYQULJRIJCQCDG-BPYKYCOYSA-N
XLogP4.34
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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)-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'-[(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'-(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
(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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (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) is (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is CCCC[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2CC1=O.
What is the InChIKey of (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is AYQULJRIJCQCDG-BPYKYCOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-2-3-12-20(24(31)35)21(14-15-27(28,29)30)26(36)33-25-22(34)16-18-11-7-8-13-19(18)23(32-25)17-9-5-4-6-10-17/h4-11,13,20-21,25H,2-3,12,14-16H2,1H3,(H2,31,35)(H,33,36)/t20-,21+,25+/m0/s1.
What are the key properties of (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 501.55 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-N'-[(3S)-4-oxo-1-phenyl-3,5-dihydro-2-benzazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 147036786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).