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

C26H22ClF4N5O — CID 146457572

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146457572) has the molecular formula C26H22ClF4N5O and a molecular weight of 531.94 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 146457572
• Molecular Formula: C26H22ClF4N5O
• Molecular Weight: 531.94 g/mol
• Exact Mass: 531.14
• IUPAC Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C26H22ClF4N5O/c1-15(17-5-6-22(28)21(27)13-17)34-24(37)19-11-16(14-36-9-8-35(2)25(36)32)10-18(12-19)20-4-3-7-33-23(20)26(29,30)31/h3-13,15,32H,14H2,1-2H3,(H,34,37)/b32-25+/t15-/m0/s1
• InChIKey: ILFSHERPUGGODW-RUAGZRGVSA-N
• XLogP: 5.72
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.94
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146457572) is N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(Cl)c2)cc(-c2cccnc2C(F)(F)F)c1.

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

The InChIKey is ILFSHERPUGGODW-RUAGZRGVSA-N. The full InChI is InChI=1S/C26H22ClF4N5O/c1-15(17-5-6-22(28)21(27)13-17)34-24(37)19-11-16(14-36-9-8-35(2)25(36)32)10-18(12-19)20-4-3-7-33-23(20)26(29,30)31/h3-13,15,32H,14H2,1-2H3,(H,34,37)/b32-25+/t15-/m0/s1.

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 531.94 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146457572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).