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

C23H22F4N4O — CID 153395296

IUPAC2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H22F4N4O/c24-18-6-5-15(11-17(18)23(25,26)27)31-8-7-14(12-31)28-21(32)10-13-9-16(13)22-29-19-3-1-2-4-20(19)30-22/h1-6,11,13-14,16H,7-10,12H2,(H,28,32)(H,29,30)/t13-,14+,16-/m0/s1
InChIKeyMKGVVQQHQAMZEP-LZWOXQAQSA-N
MW446.45 g/mol
LogP4.61
Rot. Bonds5

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

2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 153395296) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
PubChem CID153395296
Molecular FormulaC23H22F4N4O
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Name2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide
SMILESO=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C23H22F4N4O/c24-18-6-5-15(11-17(18)23(25,26)27)31-8-7-14(12-31)28-21(32)10-13-9-16(13)22-29-19-3-1-2-4-20(19)30-22/h1-6,11,13-14,16H,7-10,12H2,(H,28,32)(H,29,30)/t13-,14+,16-/m0/s1
InChIKeyMKGVVQQHQAMZEP-LZWOXQAQSA-N
XLogP4.61
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.61
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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide (CID 153395296) is 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide is O=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is MKGVVQQHQAMZEP-LZWOXQAQSA-N. The full InChI is InChI=1S/C23H22F4N4O/c24-18-6-5-15(11-17(18)23(25,26)27)31-8-7-14(12-31)28-21(32)10-13-9-16(13)22-29-19-3-1-2-4-20(19)30-22/h1-6,11,13-14,16H,7-10,12H2,(H,28,32)(H,29,30)/t13-,14+,16-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide?
2-[(1S,2S)-2-(1H-benzimidazol-2-yl)cyclopropyl]-N-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 446.45 g/mol, XLogP of 4.61, 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)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 153395296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).