trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H30F4N4O4 — CID 53470185

About trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53470185) has the molecular formula C27H30F4N4O4 and a molecular weight of 550.55 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 53470185
• Molecular Formula: C27H30F4N4O4
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.22
• IUPAC Name: trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H29FN4O2.C2HF3O2/c1-16(27-24(31)20-14-19(20)17-6-3-2-4-7-17)15-29-12-10-18(11-13-29)30-22-9-5-8-21(26)23(22)28-25(30)32;3-2(4,5)1(6)7/h2-9,16,18-20H,10-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,19-,20+;/m0./s1
• InChIKey: WEPQULHUZREJGM-OLBLCMNKSA-N
• XLogP: 4.05
• TPSA: 107.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53470185) is trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WEPQULHUZREJGM-OLBLCMNKSA-N. The full InChI is InChI=1S/C25H29FN4O2.C2HF3O2/c1-16(27-24(31)20-14-19(20)17-6-3-2-4-7-17)15-29-12-10-18(11-13-29)30-22-9-5-8-21(26)23(22)28-25(30)32;3-2(4,5)1(6)7/h2-9,16,18-20H,10-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,19-,20+;/m0./s1.

What are the key properties of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?

trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 550.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53470185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).