N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C28H26F4N4O2S — CID 146455788

About N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455788) has the molecular formula C28H26F4N4O2S and a molecular weight of 558.60 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 146455788
• Molecular Formula: C28H26F4N4O2S
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=C1\SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C28H26F4N4O2S/c1-38-23-14-18(6-7-22(23)29)24(17-4-5-17)35-26(37)20-12-16(15-36-9-10-39-27(36)33)11-19(13-20)21-3-2-8-34-25(21)28(30,31)32/h2-3,6-8,11-14,17,24,33H,4-5,9-10,15H2,1H3,(H,35,37)/b33-27-/t24-/m0/s1
• InChIKey: NDMYXJINPZVCKD-LMQTZDNFSA-N
• XLogP: 6.28
• TPSA: 78.31 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	558.60
LogP ≤ 5	6.28
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-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455788) is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=C1\SCCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is NDMYXJINPZVCKD-LMQTZDNFSA-N. The full InChI is InChI=1S/C28H26F4N4O2S/c1-38-23-14-18(6-7-22(23)29)24(17-4-5-17)35-26(37)20-12-16(15-36-9-10-39-27(36)33)11-19(13-20)21-3-2-8-34-25(21)28(30,31)32/h2-3,6-8,11-14,17,24,33H,4-5,9-10,15H2,1H3,(H,35,37)/b33-27-/t24-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 558.60 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).