N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide

C24H23ClF3N6O3+ — CID 155766943

About N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide (PubChem CID 155766943) has the molecular formula C24H23ClF3N6O3+ and a molecular weight of 535.93 g/mol. Its IUPAC name is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide
• PubChem CID: 155766943
• Molecular Formula: C24H23ClF3N6O3+
• Molecular Weight: 535.93 g/mol
• Exact Mass: 535.15
• IUPAC Name: N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide
• SMILES: Cc1cc(-n2ncn[n+]2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)COC(F)F)c2n1
• InChI: InChI=1S/C24H22ClF3N6O3/c1-13-7-20(34-30-12-29-33(34)3)16-5-4-6-21(23(16)31-13)36-10-18-17(8-15(26)9-19(18)25)14(2)32-22(35)11-37-24(27)28/h4-9,12,14,24H,10-11H2,1-3H3/p+1/t14-/m0/s1
• InChIKey: BMSJTDFDINVCOW-AWEZNQCLSA-O
• XLogP: 3.74
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.93
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide?

The IUPAC name of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide (CID 155766943) is N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide.

What is the SMILES notation for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide?

The canonical SMILES for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide is Cc1cc(-n2ncn[n+]2C)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)NC(=O)COC(F)F)c2n1.

What is the InChIKey of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide?

The InChIKey is BMSJTDFDINVCOW-AWEZNQCLSA-O. The full InChI is InChI=1S/C24H22ClF3N6O3/c1-13-7-20(34-30-12-29-33(34)3)16-5-4-6-21(23(16)31-13)36-10-18-17(8-15(26)9-19(18)25)14(2)32-22(35)11-37-24(27)28/h4-9,12,14,24H,10-11H2,1-3H3/p+1/t14-/m0/s1.

What are the key properties of N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide?

N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide has a molecular weight of 535.93 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(3-methyltetrazol-3-ium-2-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]-2-(difluoromethoxy)acetamide is sourced from PubChem (CID 155766943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).