N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

C27H26Cl2F3N5O2 — CID 146455967

About N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (PubChem CID 146455967) has the molecular formula C27H26Cl2F3N5O2 and a molecular weight of 580.44 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• PubChem CID: 146455967
• Molecular Formula: C27H26Cl2F3N5O2
• Molecular Weight: 580.44 g/mol
• Exact Mass: 579.14
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1
• InChI: InChI=1S/C27H26Cl2F3N5O2/c1-2-37-14-20(24(35-37)27(30,31)32)18-9-15(13-36-7-8-39-26(36)33)10-19(11-18)25(38)34-23(16-3-4-16)17-5-6-21(28)22(29)12-17/h5-6,9-12,14,16,23,33H,2-4,7-8,13H2,1H3,(H,34,38)/b33-26-/t23-/m0/s1
• InChIKey: CJDYDKVPBAKDDE-AIAZDZNISA-N
• XLogP: 6.54
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.44
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (CID 146455967) is N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The InChIKey is CJDYDKVPBAKDDE-AIAZDZNISA-N. The full InChI is InChI=1S/C27H26Cl2F3N5O2/c1-2-37-14-20(24(35-37)27(30,31)32)18-9-15(13-36-7-8-39-26(36)33)10-19(11-18)25(38)34-23(16-3-4-16)17-5-6-21(28)22(29)12-17/h5-6,9-12,14,16,23,33H,2-4,7-8,13H2,1H3,(H,34,38)/b33-26-/t23-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide has a molecular weight of 580.44 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-dichlorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146455967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).