N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide

C22H22F2N4O2 — CID 86883370

IUPACN-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCC1c1nc2ccccc2[nH]1)c1c(F)cccc1F
InChIInChI=1S/C22H22F2N4O2/c1-13(29)25-18(21-14(23)6-4-7-15(21)24)12-20(30)28-11-5-10-19(28)22-26-16-8-2-3-9-17(16)27-22/h2-4,6-9,18-19H,5,10-12H2,1H3,(H,25,29)(H,26,27)
InChIKeyPXFDIFCQCPSKTB-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.77
Rot. Bonds5

About N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide

N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide (PubChem CID 86883370) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide
PubChem CID86883370
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC NameN-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCC1c1nc2ccccc2[nH]1)c1c(F)cccc1F
InChIInChI=1S/C22H22F2N4O2/c1-13(29)25-18(21-14(23)6-4-7-15(21)24)12-20(30)28-11-5-10-19(28)22-26-16-8-2-3-9-17(16)27-22/h2-4,6-9,18-19H,5,10-12H2,1H3,(H,25,29)(H,26,27)
InChIKeyPXFDIFCQCPSKTB-UHFFFAOYSA-N
XLogP3.77
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
N-[1-(2,6-difluorophenyl)-3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]acetamide
CID 146084589
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 51270033
(Z)-1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-(3-fluorophenyl)but-2-en-1-one
CID 86933498
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
N-[2-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405874
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
N-[2-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 25405873
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 134061764
N-[4-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 94166760

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide (CID 86883370) is N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)N1CCCC1c1nc2ccccc2[nH]1)c1c(F)cccc1F.
What is the InChIKey of N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide?
The InChIKey is PXFDIFCQCPSKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-13(29)25-18(21-14(23)6-4-7-15(21)24)12-20(30)28-11-5-10-19(28)22-26-16-8-2-3-9-17(16)27-22/h2-4,6-9,18-19H,5,10-12H2,1H3,(H,25,29)(H,26,27).
What are the key properties of N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide?
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide has a molecular weight of 412.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 86883370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).