(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

C28H28ClF6N3O3 — CID 147767024

About (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

(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 (PubChem CID 147767024) has the molecular formula C28H28ClF6N3O3 and a molecular weight of 603.99 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 147767024
• Molecular Formula: C28H28ClF6N3O3
• Molecular Weight: 603.99 g/mol
• Exact Mass: 603.17
• IUPAC Name: (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
• SMILES: CCc1cccc2c1CC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(Cl)c1
• InChI: InChI=1S/C28H28ClF6N3O3/c1-2-15-5-4-8-18-21(15)14-22(39)25(37-23(18)16-6-3-7-17(29)13-16)38-26(41)20(10-12-28(33,34)35)19(24(36)40)9-11-27(30,31)32/h3-8,13,19-20,25H,2,9-12,14H2,1H3,(H2,36,40)(H,38,41)/t19-,20+,25+/m0/s1
• InChIKey: HFERUHHAHMONOH-WZOHSFFVSA-N
• XLogP: 5.71
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.99
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCc1cccc2c1CC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2c1cccc(Cl)c1.

What is the InChIKey of (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?

The InChIKey is HFERUHHAHMONOH-WZOHSFFVSA-N. The full InChI is InChI=1S/C28H28ClF6N3O3/c1-2-15-5-4-8-18-21(15)14-22(39)25(37-23(18)16-6-3-7-17(29)13-16)38-26(41)20(10-12-28(33,34)35)19(24(36)40)9-11-27(30,31)32/h3-8,13,19-20,25H,2,9-12,14H2,1H3,(H2,36,40)(H,38,41)/t19-,20+,25+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 603.99 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 147767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).