3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide

C25H29F2N5O3 — CID 126688285

IUPAC3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide
SMILESCC(C)N1CCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C(=O)C1
InChIInChI=1S/C25H29F2N5O3/c1-16(2)30-10-11-31(22(34)15-30)19-7-8-21-20(14-19)28-25(32(21)9-4-12-33)29-24(35)18-6-3-5-17(13-18)23(26)27/h3,5-8,13-14,16,23,33H,4,9-12,15H2,1-2H3,(H,28,29,35)
InChIKeyLYFQFHLBOKORBS-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.67
Rot. Bonds8

About 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688285) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide
PubChem CID126688285
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Name3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide
SMILESCC(C)N1CCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C(=O)C1
InChIInChI=1S/C25H29F2N5O3/c1-16(2)30-10-11-31(22(34)15-30)19-7-8-21-20(14-19)28-25(32(21)9-4-12-33)29-24(35)18-6-3-5-17(13-18)23(26)27/h3,5-8,13-14,16,23,33H,4,9-12,15H2,1-2H3,(H,28,29,35)
InChIKeyLYFQFHLBOKORBS-UHFFFAOYSA-N
XLogP3.67
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide (CID 126688285) is 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide is CC(C)N1CCN(c2ccc3c(c2)nc(NC(=O)c2cccc(C(F)F)c2)n3CCCO)C(=O)C1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide?
The InChIKey is LYFQFHLBOKORBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-16(2)30-10-11-31(22(34)15-30)19-7-8-21-20(14-19)28-25(32(21)9-4-12-33)29-24(35)18-6-3-5-17(13-18)23(26)27/h3,5-8,13-14,16,23,33H,4,9-12,15H2,1-2H3,(H,28,29,35).
What are the key properties of 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide has a molecular weight of 485.54 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-4-propan-2-ylpiperazin-1-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).