3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

C25H26F2N4O5 — CID 126688416

IUPAC3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2CC1(CO)CC1
InChIInChI=1S/C25H26F2N4O5/c1-35-20-11-18-17(10-19(20)30-7-8-36-12-21(30)33)28-24(31(18)13-25(14-32)5-6-25)29-23(34)16-4-2-3-15(9-16)22(26)27/h2-4,9-11,22,32H,5-8,12-14H2,1H3,(H,28,29,34)
InChIKeyKEXCIAYSLMUGKR-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.37
Rot. Bonds8

About 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide

3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (PubChem CID 126688416) has the molecular formula C25H26F2N4O5 and a molecular weight of 500.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
PubChem CID126688416
Molecular FormulaC25H26F2N4O5
Molecular Weight500.50 g/mol
Exact Mass500.19
IUPAC Name3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2CC1(CO)CC1
InChIInChI=1S/C25H26F2N4O5/c1-35-20-11-18-17(10-19(20)30-7-8-36-12-21(30)33)28-24(31(18)13-25(14-32)5-6-25)29-23(34)16-4-2-3-15(9-16)22(26)27/h2-4,9-11,22,32H,5-8,12-14H2,1H3,(H,28,29,34)
InChIKeyKEXCIAYSLMUGKR-UHFFFAOYSA-N
XLogP3.37
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide (CID 126688416) is 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is COc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)F)c1)n2CC1(CO)CC1.
What is the InChIKey of 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
The InChIKey is KEXCIAYSLMUGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O5/c1-35-20-11-18-17(10-19(20)30-7-8-36-12-21(30)33)28-24(31(18)13-25(14-32)5-6-25)29-23(34)16-4-2-3-15(9-16)22(26)27/h2-4,9-11,22,32H,5-8,12-14H2,1H3,(H,28,29,34).
What are the key properties of 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide?
3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide has a molecular weight of 500.50 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 126688416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).