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

C27H23F5N4OS — CID 146456021

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

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146456021) has the molecular formula C27H23F5N4OS and a molecular weight of 546.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 146456021
• Molecular Formula: C27H23F5N4OS
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.15
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)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(F)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C27H23F5N4OS/c28-21-6-5-17(13-22(21)29)23(16-3-4-16)35-25(37)19-11-15(14-36-8-9-38-26(36)33)10-18(12-19)20-2-1-7-34-24(20)27(30,31)32/h1-2,5-7,10-13,16,23,33H,3-4,8-9,14H2,(H,35,37)/b33-26-/t23-/m0/s1
• InChIKey: BQLSZABWPPJTRL-AIAZDZNISA-N
• XLogP: 6.41
• TPSA: 69.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146456021) is N-[(S)-cyclopropyl-(3,4-difluorophenyl)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-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-difluorophenyl)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(F)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.

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

The InChIKey is BQLSZABWPPJTRL-AIAZDZNISA-N. The full InChI is InChI=1S/C27H23F5N4OS/c28-21-6-5-17(13-22(21)29)23(16-3-4-16)35-25(37)19-11-15(14-36-8-9-38-26(36)33)10-18(12-19)20-2-1-7-34-24(20)27(30,31)32/h1-2,5-7,10-13,16,23,33H,3-4,8-9,14H2,(H,35,37)/b33-26-/t23-/m0/s1.

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

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 546.57 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-1,3-thiazolidin-3-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146456021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).