2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide

C23H21F3N4O2 — CID 142403424

IUPAC2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)14-5-7-15(8-6-14)30-10-9-19(22(30)32)27-20(31)12-13-11-16(13)21-28-17-3-1-2-4-18(17)29-21/h1-8,13,16,19H,9-12H2,(H,27,31)(H,28,29)/t13-,16-,19+/m0/s1
InChIKeyPUWILAJTHRFAKN-IYJAJMOOSA-N
MW442.44 g/mol
LogP4.00
Rot. Bonds5

About 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide

2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 142403424) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
PubChem CID142403424
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H21F3N4O2/c24-23(25,26)14-5-7-15(8-6-14)30-10-9-19(22(30)32)27-20(31)12-13-11-16(13)21-28-17-3-1-2-4-18(17)29-21/h1-8,13,16,19H,9-12H2,(H,27,31)(H,28,29)/t13-,16-,19+/m0/s1
InChIKeyPUWILAJTHRFAKN-IYJAJMOOSA-N
XLogP4.00
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide (CID 142403424) is 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide is O=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is PUWILAJTHRFAKN-IYJAJMOOSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c24-23(25,26)14-5-7-15(8-6-14)30-10-9-19(22(30)32)27-20(31)12-13-11-16(13)21-28-17-3-1-2-4-18(17)29-21/h1-8,13,16,19H,9-12H2,(H,27,31)(H,28,29)/t13-,16-,19+/m0/s1.
What are the key properties of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 442.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-2-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 142403424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).