[3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone

C28H27F3N4O2 — CID 46190163

IUPAC[3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
SMILESCc1cncc(C2CCN(C(=O)c3ccc4c(c3)nc(C(C)C)n4-c3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C28H27F3N4O2/c1-17(2)26-33-24-13-19(27(36)34-11-10-20(16-34)21-12-18(3)14-32-15-21)4-9-25(24)35(26)22-5-7-23(8-6-22)37-28(29,30)31/h4-9,12-15,17,20H,10-11,16H2,1-3H3
InChIKeyWIIVVNXXIFEPQC-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.38
Rot. Bonds5

About [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone

[3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone (PubChem CID 46190163) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
PubChem CID46190163
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC Name[3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone
SMILESCc1cncc(C2CCN(C(=O)c3ccc4c(c3)nc(C(C)C)n4-c3ccc(OC(F)(F)F)cc3)C2)c1
InChIInChI=1S/C28H27F3N4O2/c1-17(2)26-33-24-13-19(27(36)34-11-10-20(16-34)21-12-18(3)14-32-15-21)4-9-25(24)35(26)22-5-7-23(8-6-22)37-28(29,30)31/h4-9,12-15,17,20H,10-11,16H2,1-3H3
InChIKeyWIIVVNXXIFEPQC-UHFFFAOYSA-N
XLogP6.38
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The IUPAC name of [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone (CID 46190163) is [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The canonical SMILES for [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone is Cc1cncc(C2CCN(C(=O)c3ccc4c(c3)nc(C(C)C)n4-c3ccc(OC(F)(F)F)cc3)C2)c1.
What is the InChIKey of [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
The InChIKey is WIIVVNXXIFEPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-17(2)26-33-24-13-19(27(36)34-11-10-20(16-34)21-12-18(3)14-32-15-21)4-9-25(24)35(26)22-5-7-23(8-6-22)37-28(29,30)31/h4-9,12-15,17,20H,10-11,16H2,1-3H3.
What are the key properties of [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone?
[3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone has a molecular weight of 508.54 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]-[2-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 46190163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).