(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

C27H26Cl2F3N3O3 — CID 158771551

About (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

(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 (PubChem CID 158771551) has the molecular formula C27H26Cl2F3N3O3 and a molecular weight of 568.42 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158771551
• Molecular Formula: C27H26Cl2F3N3O3
• Molecular Weight: 568.42 g/mol
• Exact Mass: 567.13
• IUPAC Name: (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
• SMILES: NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(Cl)c2CC1=O
• InChI: InChI=1S/C27H26Cl2F3N3O3/c28-16-8-6-15(7-9-16)23-17-2-1-3-21(29)19(17)13-22(36)25(34-23)35-26(38)18(10-11-27(30,31)32)20(24(33)37)12-14-4-5-14/h1-3,6-9,14,18,20,25H,4-5,10-13H2,(H2,33,37)(H,35,38)/t18-,20+,25-/m1/s1
• InChIKey: IPXVNBDOYPBHCB-KNOQFWTLSA-N
• XLogP: 5.26
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.42
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(Cl)c2CC1=O.

What is the InChIKey of (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?

The InChIKey is IPXVNBDOYPBHCB-KNOQFWTLSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O3/c28-16-8-6-15(7-9-16)23-17-2-1-3-21(29)19(17)13-22(36)25(34-23)35-26(38)18(10-11-27(30,31)32)20(24(33)37)12-14-4-5-14/h1-3,6-9,14,18,20,25H,4-5,10-13H2,(H2,33,37)(H,35,38)/t18-,20+,25-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 568.42 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158771551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).