N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide

C22H20ClF3N4O4 — CID 72758702

IUPACN-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide
SMILESCOCC(NC(=O)c1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H20ClF3N4O4/c1-33-10-17(20-27-15-4-3-13(23)9-16(15)28-20)29-21(32)12-2-5-18(14(8-12)22(24,25)26)30-6-7-34-11-19(30)31/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,27,28)(H,29,32)
InChIKeyZENAAAOZPITIEL-UHFFFAOYSA-N
MW496.87 g/mol
LogP3.72
Rot. Bonds6

About N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide

N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide (PubChem CID 72758702) has the molecular formula C22H20ClF3N4O4 and a molecular weight of 496.87 g/mol. Its IUPAC name is N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide
PubChem CID72758702
Molecular FormulaC22H20ClF3N4O4
Molecular Weight496.87 g/mol
Exact Mass496.11
IUPAC NameN-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide
SMILESCOCC(NC(=O)c1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H20ClF3N4O4/c1-33-10-17(20-27-15-4-3-13(23)9-16(15)28-20)29-21(32)12-2-5-18(14(8-12)22(24,25)26)30-6-7-34-11-19(30)31/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,27,28)(H,29,32)
InChIKeyZENAAAOZPITIEL-UHFFFAOYSA-N
XLogP3.72
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.87
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 59711666
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 11294095
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 58207372
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(2-oxoazepan-1-yl)benzamide
CID 11363513
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 72787215
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 70280194
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 59711665
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 11375402
N-[(6-chloro-1H-benzimidazol-2-yl)-(1H-pyrazol-5-yl)methyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 11178778
N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 72822095
(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 70282061
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide
CID 67049432

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide (CID 72758702) is N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide is COCC(NC(=O)c1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is ZENAAAOZPITIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4/c1-33-10-17(20-27-15-4-3-13(23)9-16(15)28-20)29-21(32)12-2-5-18(14(8-12)22(24,25)26)30-6-7-34-11-19(30)31/h2-5,8-9,17H,6-7,10-11H2,1H3,(H,27,28)(H,29,32).
What are the key properties of N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide?
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 496.87 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72758702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).