[2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate

C23H21ClF8N4O4 — CID 171507536

About [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate

[2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate (PubChem CID 171507536) has the molecular formula C23H21ClF8N4O4 and a molecular weight of 604.88 g/mol. Its IUPAC name is [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate
• PubChem CID: 171507536
• Molecular Formula: C23H21ClF8N4O4
• Molecular Weight: 604.88 g/mol
• Exact Mass: 604.11
• IUPAC Name: [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate
• SMILES: CNCC(O)CN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)c2F)C1=O
• InChI: InChI=1S/C23H21ClF8N4O4/c1-33-9-12(37)10-35-5-6-36(20(35)38)16-8-11(22(27,28)29)7-13(23(30,31)32)19(16)40-21(39)34(2)15-4-3-14(25)17(24)18(15)26/h3-4,7-8,12,33,37H,5-6,9-10H2,1-2H3
• InChIKey: NZDSGQSPDCIBMK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.88
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate?

The IUPAC name of [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate (CID 171507536) is [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate.

What is the SMILES notation for [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate?

The canonical SMILES for [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate is CNCC(O)CN1CCN(c2cc(C(F)(F)F)cc(C(F)(F)F)c2OC(=O)N(C)c2ccc(F)c(Cl)c2F)C1=O.

What is the InChIKey of [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate?

The InChIKey is NZDSGQSPDCIBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF8N4O4/c1-33-9-12(37)10-35-5-6-36(20(35)38)16-8-11(22(27,28)29)7-13(23(30,31)32)19(16)40-21(39)34(2)15-4-3-14(25)17(24)18(15)26/h3-4,7-8,12,33,37H,5-6,9-10H2,1-2H3.

What are the key properties of [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate?

[2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate has a molecular weight of 604.88 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[2-hydroxy-3-(methylamino)propyl]-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] N-(3-chloro-2,4-difluorophenyl)-N-methylcarbamate is sourced from PubChem (CID 171507536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).