N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide

C26H27F2N5O4 — CID 126688580

IUPACN-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
SMILESCC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C26H27F2N5O4/c1-16(34)31-9-7-19(8-10-31)33-22-6-5-20(32-11-12-37-15-23(32)35)14-21(22)29-26(33)30-25(36)18-4-2-3-17(13-18)24(27)28/h2-6,13-14,19,24H,7-12,15H2,1H3,(H,29,30,36)
InChIKeyUWKNBZARJCIKPF-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.77
Rot. Bonds5

About N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide

N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide (PubChem CID 126688580) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
PubChem CID126688580
Molecular FormulaC26H27F2N5O4
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC NameN-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
SMILESCC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C26H27F2N5O4/c1-16(34)31-9-7-19(8-10-31)33-22-6-5-20(32-11-12-37-15-23(32)35)14-21(22)29-26(33)30-25(36)18-4-2-3-17(13-18)24(27)28/h2-6,13-14,19,24H,7-12,15H2,1H3,(H,29,30,36)
InChIKeyUWKNBZARJCIKPF-UHFFFAOYSA-N
XLogP3.77
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The IUPAC name of N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide (CID 126688580) is N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide.
What is the SMILES notation for N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The canonical SMILES for N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide is CC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
The InChIKey is UWKNBZARJCIKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-16(34)31-9-7-19(8-10-31)33-22-6-5-20(32-11-12-37-15-23(32)35)14-21(22)29-26(33)30-25(36)18-4-2-3-17(13-18)24(27)28/h2-6,13-14,19,24H,7-12,15H2,1H3,(H,29,30,36).
What are the key properties of N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide?
N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide has a molecular weight of 511.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-acetylpiperidin-4-yl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide is sourced from PubChem (CID 126688580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).