N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide

C23H25ClF2N4O4 — CID 42927855

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide (PubChem CID 42927855) has the molecular formula C23H25ClF2N4O4 and a molecular weight of 494.93 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide
• PubChem CID: 42927855
• Molecular Formula: C23H25ClF2N4O4
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.15
• IUPAC Name: N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide
• SMILES: CC(C(=O)Nc1ccc(OC(F)F)c(Cl)c1)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C
• InChI: InChI=1S/C23H25ClF2N4O4/c1-13-10-20(31)28-17-6-4-5-7-18(17)30(13)21(32)12-29(3)14(2)22(33)27-15-8-9-19(16(24)11-15)34-23(25)26/h4-9,11,13-14,23H,10,12H2,1-3H3,(H,27,33)(H,28,31)
• InChIKey: PLRFMTKKVFXDDU-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide (CID 42927855) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide.

What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide is CC(C(=O)Nc1ccc(OC(F)F)c(Cl)c1)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C.

What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

The InChIKey is PLRFMTKKVFXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N4O4/c1-13-10-20(31)28-17-6-4-5-7-18(17)30(13)21(32)12-29(3)14(2)22(33)27-15-8-9-19(16(24)11-15)34-23(25)26/h4-9,11,13-14,23H,10,12H2,1-3H3,(H,27,33)(H,28,31).

What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide?

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide has a molecular weight of 494.93 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[methyl-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]amino]propanamide is sourced from PubChem (CID 42927855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).