N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C28H26ClF4N5O — CID 146455745

About N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146455745) has the molecular formula C28H26ClF4N5O and a molecular weight of 560.00 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 146455745
• Molecular Formula: C28H26ClF4N5O
• Molecular Weight: 560.00 g/mol
• Exact Mass: 559.18
• IUPAC Name: N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C28H26ClF4N5O/c1-37-9-10-38(27(37)34)15-16-11-19(21-3-2-8-35-25(21)28(31,32)33)13-20(12-16)26(39)36-24(17-4-5-17)18-6-7-23(30)22(29)14-18/h2-3,6-8,11-14,17,24,34H,4-5,9-10,15H2,1H3,(H,36,39)/b34-27+/t24-/m0/s1
• InChIKey: MPHJLGJFDVZKQQ-GDRWQGFMSA-N
• XLogP: 6.12
• TPSA: 72.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.00
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146455745) is N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(Cl)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.

What is the InChIKey of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is MPHJLGJFDVZKQQ-GDRWQGFMSA-N. The full InChI is InChI=1S/C28H26ClF4N5O/c1-37-9-10-38(27(37)34)15-16-11-19(21-3-2-8-35-25(21)28(31,32)33)13-20(12-16)26(39)36-24(17-4-5-17)18-6-7-23(30)22(29)14-18/h2-3,6-8,11-14,17,24,34H,4-5,9-10,15H2,1H3,(H,36,39)/b34-27+/t24-/m0/s1.

What are the key properties of N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 560.00 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(3-chloro-4-fluorophenyl)-cyclopropylmethyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146455745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).