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

C25H25F3N4O5 — CID 126688284

IUPACN-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC1(CO)CC1
InChIInChI=1S/C25H25F3N4O5/c1-36-20-11-18-17(10-19(20)31-7-8-37-12-21(31)34)29-23(32(18)13-24(14-33)5-6-24)30-22(35)15-3-2-4-16(9-15)25(26,27)28/h2-4,9-11,33H,5-8,12-14H2,1H3,(H,29,30,35)
InChIKeyWCWHXCCBSCIREV-UHFFFAOYSA-N
MW518.49 g/mol
LogP3.45
Rot. Bonds7

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

N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688284) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688284
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC NameN-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC1(CO)CC1
InChIInChI=1S/C25H25F3N4O5/c1-36-20-11-18-17(10-19(20)31-7-8-37-12-21(31)34)29-23(32(18)13-24(14-33)5-6-24)30-22(35)15-3-2-4-16(9-15)25(26,27)28/h2-4,9-11,33H,5-8,12-14H2,1H3,(H,29,30,35)
InChIKeyWCWHXCCBSCIREV-UHFFFAOYSA-N
XLogP3.45
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688284) is N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is COc1cc2c(cc1N1CCOCC1=O)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC1(CO)CC1.
What is the InChIKey of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WCWHXCCBSCIREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-36-20-11-18-17(10-19(20)31-7-8-37-12-21(31)34)29-23(32(18)13-24(14-33)5-6-24)30-22(35)15-3-2-4-16(9-15)25(26,27)28/h2-4,9-11,33H,5-8,12-14H2,1H3,(H,29,30,35).
What are the key properties of N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 518.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).