3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide

C25H28F2N4O3 — CID 126689277

IUPAC3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide
SMILESCN1C[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C(C)(C)C1=O
InChIInChI=1S/C25H28F2N4O3/c1-25(2)18(14-30(3)23(25)34)15-8-9-20-19(13-15)28-24(31(20)10-5-11-32)29-22(33)17-7-4-6-16(12-17)21(26)27/h4,6-9,12-13,18,21,32H,5,10-11,14H2,1-3H3,(H,28,29,33)/t18-/m0/s1
InChIKeyLPSSRULAJHPELF-SFHVURJKSA-N
MW470.52 g/mol
LogP4.19
Rot. Bonds7

About 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide (PubChem CID 126689277) has the molecular formula C25H28F2N4O3 and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide
PubChem CID126689277
Molecular FormulaC25H28F2N4O3
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide
SMILESCN1C[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C(C)(C)C1=O
InChIInChI=1S/C25H28F2N4O3/c1-25(2)18(14-30(3)23(25)34)15-8-9-20-19(13-15)28-24(31(20)10-5-11-32)29-22(33)17-7-4-6-16(12-17)21(26)27/h4,6-9,12-13,18,21,32H,5,10-11,14H2,1-3H3,(H,28,29,33)/t18-/m0/s1
InChIKeyLPSSRULAJHPELF-SFHVURJKSA-N
XLogP4.19
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide (CID 126689277) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide is CN1C[C@@H](c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C(C)(C)C1=O.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide?
The InChIKey is LPSSRULAJHPELF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28F2N4O3/c1-25(2)18(14-30(3)23(25)34)15-8-9-20-19(13-15)28-24(31(20)10-5-11-32)29-22(33)17-7-4-6-16(12-17)21(26)27/h4,6-9,12-13,18,21,32H,5,10-11,14H2,1-3H3,(H,28,29,33)/t18-/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide has a molecular weight of 470.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-[(3S)-1,4,4-trimethyl-5-oxopyrrolidin-3-yl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126689277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).