1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide

C26H30F3N3O4S — CID 146403529

IUPAC1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCn1c(OC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C26H30F3N3O4S/c1-3-32-23-14-7-18(24(33)30-16-17-5-12-21(13-6-17)37(34,35)4-2)15-22(23)31-25(32)36-20-10-8-19(9-11-20)26(27,28)29/h5-7,12-15,19-20H,3-4,8-11,16H2,1-2H3,(H,30,33)
InChIKeyLCTIGNSTRWWQEP-UHFFFAOYSA-N
MW537.60 g/mol
LogP5.28
Rot. Bonds8

About 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide

1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (PubChem CID 146403529) has the molecular formula C26H30F3N3O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
PubChem CID146403529
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide
SMILESCCn1c(OC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C26H30F3N3O4S/c1-3-32-23-14-7-18(24(33)30-16-17-5-12-21(13-6-17)37(34,35)4-2)15-22(23)31-25(32)36-20-10-8-19(9-11-20)26(27,28)29/h5-7,12-15,19-20H,3-4,8-11,16H2,1-2H3,(H,30,33)
InChIKeyLCTIGNSTRWWQEP-UHFFFAOYSA-N
XLogP5.28
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide (CID 146403529) is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is CCn1c(OC2CCC(C(F)(F)F)CC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
The InChIKey is LCTIGNSTRWWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-3-32-23-14-7-18(24(33)30-16-17-5-12-21(13-6-17)37(34,35)4-2)15-22(23)31-25(32)36-20-10-8-19(9-11-20)26(27,28)29/h5-7,12-15,19-20H,3-4,8-11,16H2,1-2H3,(H,30,33).
What are the key properties of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[4-(trifluoromethyl)cyclohexyl]oxybenzimidazole-5-carboxamide is sourced from PubChem (CID 146403529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).