trans-(1R,2R)-N-[(2S)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C27H30F4N4O4 — CID 53470212

IUPACtrans-(1R,2R)-N-[(2S)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29FN4O2.C2HF3O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-13-18(26)7-8-22(23)28-25(30)32;3-2(4,5)1(6)7/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,20-,21+;/m0./s1
InChIKeyHLEMIPSDPIIRIK-YVJLIMIGSA-N
MW550.55 g/mol
LogP4.05
Rot. Bonds6

About trans-(1R,2R)-N-[(2S)-1-[4-(6-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-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53470212) 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-(6-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 Nametrans-(1R,2R)-N-[(2S)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53470212
Molecular FormulaC27H30F4N4O4
Molecular Weight550.55 g/mol
Exact Mass550.22
IUPAC Nametrans-(1R,2R)-N-[(2S)-1-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29FN4O2.C2HF3O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-13-18(26)7-8-22(23)28-25(30)32;3-2(4,5)1(6)7/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,20-,21+;/m0./s1
InChIKeyHLEMIPSDPIIRIK-YVJLIMIGSA-N
XLogP4.05
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(6-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-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53470212) is trans-(1R,2R)-N-[(2S)-1-[4-(6-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-(6-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-(6-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]c3ccc(F)cc32)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-(6-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 HLEMIPSDPIIRIK-YVJLIMIGSA-N. The full InChI is InChI=1S/C25H29FN4O2.C2HF3O2/c1-16(27-24(31)21-14-20(21)17-5-3-2-4-6-17)15-29-11-9-19(10-12-29)30-23-13-18(26)7-8-22(23)28-25(30)32;3-2(4,5)1(6)7/h2-8,13,16,19-21H,9-12,14-15H2,1H3,(H,27,31)(H,28,32);(H,6,7)/t16-,20-,21+;/m0./s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-1-[4-(6-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-(6-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-(6-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 53470212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).