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

C27H31F3N4O4 — CID 53470157

IUPAC(2R)-N-[(2S)-1-[4-(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]c3ccccc32)CC1)NC(=O)C1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C2HF3O2/c1-17(26-24(30)21-15-20(21)18-7-3-2-4-8-18)16-28-13-11-19(12-14-28)29-23-10-6-5-9-22(23)27-25(29)31;3-2(4,5)1(6)7/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31);(H,6,7)/t17-,20-,21?;/m0./s1
InChIKeyOYUXWNHSCZDAOS-WHDJBOALSA-N
MW532.56 g/mol
LogP3.91
Rot. Bonds6

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

(2R)-N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 53470157) has the molecular formula C27H31F3N4O4 and a molecular weight of 532.56 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[4-(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(2R)-N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID53470157
Molecular FormulaC27H31F3N4O4
Molecular Weight532.56 g/mol
Exact Mass532.23
IUPAC Name(2R)-N-[(2S)-1-[4-(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]c3ccccc32)CC1)NC(=O)C1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N4O2.C2HF3O2/c1-17(26-24(30)21-15-20(21)18-7-3-2-4-8-18)16-28-13-11-19(12-14-28)29-23-10-6-5-9-22(23)27-25(29)31;3-2(4,5)1(6)7/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31);(H,6,7)/t17-,20-,21?;/m0./s1
InChIKeyOYUXWNHSCZDAOS-WHDJBOALSA-N
XLogP3.91
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[4-(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 (2R)-N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 53470157) is (2R)-N-[(2S)-1-[4-(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 (2R)-N-[(2S)-1-[4-(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 (2R)-N-[(2S)-1-[4-(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]c3ccccc32)CC1)NC(=O)C1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OYUXWNHSCZDAOS-WHDJBOALSA-N. The full InChI is InChI=1S/C25H30N4O2.C2HF3O2/c1-17(26-24(30)21-15-20(21)18-7-3-2-4-8-18)16-28-13-11-19(12-14-28)29-23-10-6-5-9-22(23)27-25(29)31;3-2(4,5)1(6)7/h2-10,17,19-21H,11-16H2,1H3,(H,26,30)(H,27,31);(H,6,7)/t17-,20-,21?;/m0./s1.
What are the key properties of (2R)-N-[(2S)-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-N-[(2S)-1-[4-(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 532.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[4-(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 53470157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).