4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide

C28H26F4N4O4 — CID 46849735

About 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide

4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide (PubChem CID 46849735) has the molecular formula C28H26F4N4O4 and a molecular weight of 558.53 g/mol. Its IUPAC name is 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 46849735
• Molecular Formula: C28H26F4N4O4
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.19
• IUPAC Name: 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide
• SMILES: CN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)CN(c2ccc(OC(F)(F)F)cc2)c2ccccc21
• InChI: InChI=1S/C28H26F4N4O4/c1-27(2,34-24(37)17-8-10-18(29)11-9-17)26(39)33-21-16-36(19-12-14-20(15-13-19)40-28(30,31)32)23-7-5-4-6-22(23)35(3)25(21)38/h4-15,21H,16H2,1-3H3,(H,33,39)(H,34,37)/t21-/m1/s1
• InChIKey: HWPROCKHVYVWFP-OAQYLSRUSA-N
• XLogP: 4.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide (CID 46849735) is 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide is CN1C(=O)[C@H](NC(=O)C(C)(C)NC(=O)c2ccc(F)cc2)CN(c2ccc(OC(F)(F)F)cc2)c2ccccc21.

What is the InChIKey of 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide?

The InChIKey is HWPROCKHVYVWFP-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26F4N4O4/c1-27(2,34-24(37)17-8-10-18(29)11-9-17)26(39)33-21-16-36(19-12-14-20(15-13-19)40-28(30,31)32)23-7-5-4-6-22(23)35(3)25(21)38/h4-15,21H,16H2,1-3H3,(H,33,39)(H,34,37)/t21-/m1/s1.

What are the key properties of 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide?

4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide has a molecular weight of 558.53 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-methyl-1-[[(3R)-1-methyl-2-oxo-5-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 46849735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).