3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide

C40H49F5N4O — CID 146488089

About 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide

3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide (PubChem CID 146488089) has the molecular formula C40H49F5N4O and a molecular weight of 696.85 g/mol. Its IUPAC name is 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide
• PubChem CID: 146488089
• Molecular Formula: C40H49F5N4O
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.38
• IUPAC Name: 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide
• SMILES: [H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CCCN(C3CCCCCCCCC3)C2C(F)(F)F)c1
• InChI: InChI=1S/C40H49F5N4O/c1-26-21-29(17-18-34(26)41)36(28-15-16-28)47-39(50)31-23-27(25-48-19-10-14-35(42)38(48)46)22-30(24-31)33-13-9-20-49(37(33)40(43,44)45)32-11-7-5-3-2-4-6-8-12-32/h10,14,17-19,21-24,28,32-33,36-37,46H,2-9,11-13,15-16,20,25H2,1H3,(H,47,50)/b46-38+/t33?,36-,37?/m0/s1
• InChIKey: ZBKBQFMIBRJRMH-GBWFFQOOSA-N
• XLogP: 9.49
• TPSA: 61.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide (CID 146488089) is 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide.

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

The canonical SMILES for 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide is [H]/N=c1\c(F)cccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(C2CCCN(C3CCCCCCCCC3)C2C(F)(F)F)c1.

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

The InChIKey is ZBKBQFMIBRJRMH-GBWFFQOOSA-N. The full InChI is InChI=1S/C40H49F5N4O/c1-26-21-29(17-18-34(26)41)36(28-15-16-28)47-39(50)31-23-27(25-48-19-10-14-35(42)38(48)46)22-30(24-31)33-13-9-20-49(37(33)40(43,44)45)32-11-7-5-3-2-4-6-8-12-32/h10,14,17-19,21-24,28,32-33,36-37,46H,2-9,11-13,15-16,20,25H2,1H3,(H,47,50)/b46-38+/t33?,36-,37?/m0/s1.

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

3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide has a molecular weight of 696.85 g/mol, XLogP of 9.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-cyclodecyl-2-(trifluoromethyl)piperidin-3-yl]-N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-5-[(3-fluoro-2-imino-1-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146488089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).