3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide

C24H26F2N4O3 — CID 126689251

IUPAC3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
SMILESCN1C(=O)CC[C@@]1(C)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)F)c1)n2CCCO
InChIInChI=1S/C24H26F2N4O3/c1-24(10-9-20(32)29(24)2)17-7-8-19-18(14-17)27-23(30(19)11-4-12-31)28-22(33)16-6-3-5-15(13-16)21(25)26/h3,5-8,13-14,21,31H,4,9-12H2,1-2H3,(H,27,28,33)/t24-/m0/s1
InChIKeyFRHIKUGMWIQPPC-DEOSSOPVSA-N
MW456.49 g/mol
LogP4.08
Rot. Bonds7

About 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide (PubChem CID 126689251) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
PubChem CID126689251
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide
SMILESCN1C(=O)CC[C@@]1(C)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)F)c1)n2CCCO
InChIInChI=1S/C24H26F2N4O3/c1-24(10-9-20(32)29(24)2)17-7-8-19-18(14-17)27-23(30(19)11-4-12-31)28-22(33)16-6-3-5-15(13-16)21(25)26/h3,5-8,13-14,21,31H,4,9-12H2,1-2H3,(H,27,28,33)/t24-/m0/s1
InChIKeyFRHIKUGMWIQPPC-DEOSSOPVSA-N
XLogP4.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide (CID 126689251) is 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide is CN1C(=O)CC[C@@]1(C)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)F)c1)n2CCCO.
What is the InChIKey of 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
The InChIKey is FRHIKUGMWIQPPC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-24(10-9-20(32)29(24)2)17-7-8-19-18(14-17)27-23(30(19)11-4-12-31)28-22(33)16-6-3-5-15(13-16)21(25)26/h3,5-8,13-14,21,31H,4,9-12H2,1-2H3,(H,27,28,33)/t24-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide has a molecular weight of 456.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[5-[(2S)-1,2-dimethyl-5-oxopyrrolidin-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126689251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).