N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

C27H27F3N4O3 — CID 66563184

IUPACN-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC)c4)cc32)cc1C
InChIInChI=1S/C27H27F3N4O3/c1-4-31-26(35)22-9-8-18(12-17(22)2)34-16-33-25-23(32-11-10-27(28,29)30)14-21(15-24(25)34)37-20-7-5-6-19(13-20)36-3/h5-9,12-16,32H,4,10-11H2,1-3H3,(H,31,35)
InChIKeyVVRDTLQRDCHFBZ-UHFFFAOYSA-N
MW512.53 g/mol
LogP6.25
Rot. Bonds9

About N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66563184) has the molecular formula C27H27F3N4O3 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66563184
Molecular FormulaC27H27F3N4O3
Molecular Weight512.53 g/mol
Exact Mass512.20
IUPAC NameN-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC)c4)cc32)cc1C
InChIInChI=1S/C27H27F3N4O3/c1-4-31-26(35)22-9-8-18(12-17(22)2)34-16-33-25-23(32-11-10-27(28,29)30)14-21(15-24(25)34)37-20-7-5-6-19(13-20)36-3/h5-9,12-16,32H,4,10-11H2,1-3H3,(H,31,35)
InChIKeyVVRDTLQRDCHFBZ-UHFFFAOYSA-N
XLogP6.25
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66563184) is N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is CCNC(=O)c1ccc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4cccc(OC)c4)cc32)cc1C.
What is the InChIKey of N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is VVRDTLQRDCHFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3/c1-4-31-26(35)22-9-8-18(12-17(22)2)34-16-33-25-23(32-11-10-27(28,29)30)14-21(15-24(25)34)37-20-7-5-6-19(13-20)36-3/h5-9,12-16,32H,4,10-11H2,1-3H3,(H,31,35).
What are the key properties of N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 512.53 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[6-(3-methoxyphenoxy)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66563184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).