3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one

C23H25F3N4O2 — CID 166958198

IUPAC3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(c2ccc3c(c2)nc(NCc2cccc(C(F)(F)F)c2)n3CCCO)C1=O
InChIInChI=1S/C23H25F3N4O2/c1-29-10-8-18(21(29)32)16-6-7-20-19(13-16)28-22(30(20)9-3-11-31)27-14-15-4-2-5-17(12-15)23(24,25)26/h2,4-7,12-13,18,31H,3,8-11,14H2,1H3,(H,27,28)
InChIKeyPRKJWCIQYVFCDC-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.00
Rot. Bonds7

About 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one

3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 166958198) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one
PubChem CID166958198
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one
SMILESCN1CCC(c2ccc3c(c2)nc(NCc2cccc(C(F)(F)F)c2)n3CCCO)C1=O
InChIInChI=1S/C23H25F3N4O2/c1-29-10-8-18(21(29)32)16-6-7-20-19(13-16)28-22(30(20)9-3-11-31)27-14-15-4-2-5-17(12-15)23(24,25)26/h2,4-7,12-13,18,31H,3,8-11,14H2,1H3,(H,27,28)
InChIKeyPRKJWCIQYVFCDC-UHFFFAOYSA-N
XLogP4.00
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one (CID 166958198) is 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one is CN1CCC(c2ccc3c(c2)nc(NCc2cccc(C(F)(F)F)c2)n3CCCO)C1=O.
What is the InChIKey of 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is PRKJWCIQYVFCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-29-10-8-18(21(29)32)16-6-7-20-19(13-16)28-22(30(20)9-3-11-31)27-14-15-4-2-5-17(12-15)23(24,25)26/h2,4-7,12-13,18,31H,3,8-11,14H2,1H3,(H,27,28).
What are the key properties of 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one?
3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 446.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 166958198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).