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

C24H25F3N4O5 — CID 126688283

IUPACN-[1-(4-hydroxybutan-2-yl)-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)n2C(C)CCO
InChIInChI=1S/C24H25F3N4O5/c1-14(6-8-32)31-18-12-20(35-2)19(30-7-9-36-13-21(30)33)11-17(18)28-23(31)29-22(34)15-4-3-5-16(10-15)24(25,26)27/h3-5,10-12,14,32H,6-9,13H2,1-2H3,(H,28,29,34)
InChIKeyWALCDLDCGVUZTO-UHFFFAOYSA-N
MW506.48 g/mol
LogP3.62
Rot. Bonds7

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

N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126688283) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126688283
Molecular FormulaC24H25F3N4O5
Molecular Weight506.48 g/mol
Exact Mass506.18
IUPAC NameN-[1-(4-hydroxybutan-2-yl)-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)n2C(C)CCO
InChIInChI=1S/C24H25F3N4O5/c1-14(6-8-32)31-18-12-20(35-2)19(30-7-9-36-13-21(30)33)11-17(18)28-23(31)29-22(34)15-4-3-5-16(10-15)24(25,26)27/h3-5,10-12,14,32H,6-9,13H2,1-2H3,(H,28,29,34)
InChIKeyWALCDLDCGVUZTO-UHFFFAOYSA-N
XLogP3.62
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126688283) is N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxybutan-2-yl)-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)n2C(C)CCO.
What is the InChIKey of N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WALCDLDCGVUZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c1-14(6-8-32)31-18-12-20(35-2)19(30-7-9-36-13-21(30)33)11-17(18)28-23(31)29-22(34)15-4-3-5-16(10-15)24(25,26)27/h3-5,10-12,14,32H,6-9,13H2,1-2H3,(H,28,29,34).
What are the key properties of N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 506.48 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxybutan-2-yl)-6-methoxy-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126688283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).