N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

C30H29F4N5O — CID 146457025

About N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 146457025) has the molecular formula C30H29F4N5O and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• PubChem CID: 146457025
• Molecular Formula: C30H29F4N5O
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide
• SMILES: [H]/N=c1\n(CC)ccn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1
• InChI: InChI=1S/C30H29F4N5O/c1-3-38-11-12-39(29(38)35)17-19-14-22(24-5-4-10-36-27(24)30(32,33)34)16-23(15-19)28(40)37-26(20-6-7-20)21-8-9-25(31)18(2)13-21/h4-5,8-16,20,26,35H,3,6-7,17H2,1-2H3,(H,37,40)/b35-29+
• InChIKey: MCGFPQFQBSHHTF-OZMGXUMRSA-N
• XLogP: 6.25
• TPSA: 75.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide (CID 146457025) is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide.

What is the SMILES notation for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The canonical SMILES for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is [H]/N=c1\n(CC)ccn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2C(F)(F)F)c1.

What is the InChIKey of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

The InChIKey is MCGFPQFQBSHHTF-OZMGXUMRSA-N. The full InChI is InChI=1S/C30H29F4N5O/c1-3-38-11-12-39(29(38)35)17-19-14-22(24-5-4-10-36-27(24)30(32,33)34)16-23(15-19)28(40)37-26(20-6-7-20)21-8-9-25(31)18(2)13-21/h4-5,8-16,20,26,35H,3,6-7,17H2,1-2H3,(H,37,40)/b35-29+.

What are the key properties of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide?

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 551.59 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(3-ethyl-2-iminoimidazol-1-yl)methyl]-5-[2-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 146457025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).