[6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium

C27H32ClF2N4O3+ — CID 142242459

About [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium

[6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium (PubChem CID 142242459) has the molecular formula C27H32ClF2N4O3+ and a molecular weight of 534.03 g/mol. Its IUPAC name is [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium.

Molecular Properties

• Compound Name: [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium
• PubChem CID: 142242459
• Molecular Formula: C27H32ClF2N4O3+
• Molecular Weight: 534.03 g/mol
• Exact Mass: 533.21
• IUPAC Name: [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium
• SMILES: CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)COc2ccc(N)c([NH3+])c2Cl)c1
• InChI: InChI=1S/C27H31ClF2N4O3/c1-2-16-4-3-5-17(8-16)13-33-14-23(35)22(11-18-9-19(29)12-20(30)10-18)34-25(36)15-37-24-7-6-21(31)27(32)26(24)28/h3-10,12,22-23,33,35H,2,11,13-15,31-32H2,1H3,(H,34,36)/p+1
• InChIKey: YENFGPQDRJAUIV-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 124.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.03
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium?

The IUPAC name of [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium (CID 142242459) is [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium.

What is the SMILES notation for [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium?

The canonical SMILES for [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)COc2ccc(N)c([NH3+])c2Cl)c1.

What is the InChIKey of [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium?

The InChIKey is YENFGPQDRJAUIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31ClF2N4O3/c1-2-16-4-3-5-17(8-16)13-33-14-23(35)22(11-18-9-19(29)12-20(30)10-18)34-25(36)15-37-24-7-6-21(31)27(32)26(24)28/h3-10,12,22-23,33,35H,2,11,13-15,31-32H2,1H3,(H,34,36)/p+1.

What are the key properties of [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium?

[6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium has a molecular weight of 534.03 g/mol, XLogP of 2.89, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-2-chloro-3-[2-[[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethoxy]phenyl]azanium is sourced from PubChem (CID 142242459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).