N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

C27H27ClF6N4O3 — CID 140636625

About N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide

N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140636625) has the molecular formula C27H27ClF6N4O3 and a molecular weight of 604.98 g/mol. Its IUPAC name is N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 140636625
• Molecular Formula: C27H27ClF6N4O3
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.17
• IUPAC Name: N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• SMILES: Cc1cc(C)cc(C2=N[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1
• InChI: InChI=1S/C27H27ClF6N4O3/c1-13-10-14(2)12-15(11-13)20-18-4-3-5-19(28)21(18)37-25(41)23(36-20)38-24(40)17(7-9-27(32,33)34)16(22(35)39)6-8-26(29,30)31/h3-5,10-12,16-17,23H,6-9H2,1-2H3,(H2,35,39)(H,37,41)(H,38,40)/t16?,17?,23-/m1/s1
• InChIKey: KYAKIRYXKXSQLN-PVWAMWICSA-N
• XLogP: 5.59
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 140636625) is N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is Cc1cc(C)cc(C2=N[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc3c(Cl)cccc32)c1.

What is the InChIKey of N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is KYAKIRYXKXSQLN-PVWAMWICSA-N. The full InChI is InChI=1S/C27H27ClF6N4O3/c1-13-10-14(2)12-15(11-13)20-18-4-3-5-19(28)21(18)37-25(41)23(36-20)38-24(40)17(7-9-27(32,33)34)16(22(35)39)6-8-26(29,30)31/h3-5,10-12,16-17,23H,6-9H2,1-2H3,(H2,35,39)(H,37,41)(H,38,40)/t16?,17?,23-/m1/s1.

What are the key properties of N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?

N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 604.98 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-9-chloro-5-(3,5-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140636625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).