N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C25H26F4N4O3 — CID 126689334

About N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126689334) has the molecular formula C25H26F4N4O3 and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 126689334
• Molecular Formula: C25H26F4N4O3
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3C[C@](C)(F)CO)C1=O
• InChI: InChI=1S/C25H26F4N4O3/c1-24(26,14-34)13-33-20-9-8-15(18-7-4-10-32(2)22(18)36)12-19(20)30-23(33)31-21(35)16-5-3-6-17(11-16)25(27,28)29/h3,5-6,8-9,11-12,18,34H,4,7,10,13-14H2,1-2H3,(H,30,31,35)/t18?,24-/m0/s1
• InChIKey: PNDVRRNPIHTFGF-LUTIACGYSA-N
• XLogP: 4.36
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126689334) is N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN1CCCC(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)(F)F)c2)n3C[C@](C)(F)CO)C1=O.

What is the InChIKey of N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is PNDVRRNPIHTFGF-LUTIACGYSA-N. The full InChI is InChI=1S/C25H26F4N4O3/c1-24(26,14-34)13-33-20-9-8-15(18-7-4-10-32(2)22(18)36)12-19(20)30-23(33)31-21(35)16-5-3-6-17(11-16)25(27,28)29/h3,5-6,8-9,11-12,18,34H,4,7,10,13-14H2,1-2H3,(H,30,31,35)/t18?,24-/m0/s1.

What are the key properties of N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S)-2-fluoro-3-hydroxy-2-methylpropyl]-5-(1-methyl-2-oxopiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126689334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).