N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C22H22F3N5O4 — CID 155083715

IUPACN-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCC(O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C
InChIInChI=1S/C22H22F3N5O4/c1-12(31)11-33-8-7-26-19(32)13-3-6-17-16(9-13)27-20(30(17)2)29-21-28-15-5-4-14(22(23,24)25)10-18(15)34-21/h3-6,9-10,12,31H,7-8,11H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyOVSGSJXZFGNNIB-UHFFFAOYSA-N
MW477.44 g/mol
LogP3.60
Rot. Bonds8

About N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083715) has the molecular formula C22H22F3N5O4 and a molecular weight of 477.44 g/mol. Its IUPAC name is N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083715
Molecular FormulaC22H22F3N5O4
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC NameN-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCC(O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C
InChIInChI=1S/C22H22F3N5O4/c1-12(31)11-33-8-7-26-19(32)13-3-6-17-16(9-13)27-20(30(17)2)29-21-28-15-5-4-14(22(23,24)25)10-18(15)34-21/h3-6,9-10,12,31H,7-8,11H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyOVSGSJXZFGNNIB-UHFFFAOYSA-N
XLogP3.60
TPSA114.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083715) is N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is CC(O)COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)(F)F)cc3o1)n2C.
What is the InChIKey of N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is OVSGSJXZFGNNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4/c1-12(31)11-33-8-7-26-19(32)13-3-6-17-16(9-13)27-20(30(17)2)29-21-28-15-5-4-14(22(23,24)25)10-18(15)34-21/h3-6,9-10,12,31H,7-8,11H2,1-2H3,(H,26,32)(H,27,28,29).
What are the key properties of N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 477.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropoxy)ethyl]-1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).