cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

C16H16F3N3O — CID 51137017

IUPACcyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)11-3-4-12-13(7-11)21-14(20-12)10-5-6-22(8-10)15(23)9-1-2-9/h3-4,7,9-10H,1-2,5-6,8H2,(H,20,21)/t10-/m0/s1
InChIKeyYIJIVHMYIJPFIL-JTQLQIEISA-N
MW323.32 g/mol
LogP3.31
Rot. Bonds2

About cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 51137017) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
PubChem CID51137017
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Namecyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)11-3-4-12-13(7-11)21-14(20-12)10-5-6-22(8-10)15(23)9-1-2-9/h3-4,7,9-10H,1-2,5-6,8H2,(H,20,21)/t10-/m0/s1
InChIKeyYIJIVHMYIJPFIL-JTQLQIEISA-N
XLogP3.31
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone (CID 51137017) is cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is YIJIVHMYIJPFIL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)11-3-4-12-13(7-11)21-14(20-12)10-5-6-22(8-10)15(23)9-1-2-9/h3-4,7,9-10H,1-2,5-6,8H2,(H,20,21)/t10-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 323.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 51137017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).