1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide

C26H30F3N3O4S — CID 126556085

IUPAC1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C[C@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C26H30F3N3O4S/c1-3-32-22-11-8-19(25(33)30-15-17-5-9-20(10-6-17)37(34,35)4-2)14-21(22)31-24(32)13-18-7-12-23(36-16-18)26(27,28)29/h5-6,8-11,14,18,23H,3-4,7,12-13,15-16H2,1-2H3,(H,30,33)/t18-,23+/m1/s1
InChIKeyOFOYPRONARETND-JPYJTQIMSA-N
MW537.60 g/mol
LogP4.68
Rot. Bonds8

About 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide

1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 126556085) 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-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
PubChem CID126556085
Molecular FormulaC26H30F3N3O4S
Molecular Weight537.60 g/mol
Exact Mass537.19
IUPAC Name1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C[C@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIInChI=1S/C26H30F3N3O4S/c1-3-32-22-11-8-19(25(33)30-15-17-5-9-20(10-6-17)37(34,35)4-2)14-21(22)31-24(32)13-18-7-12-23(36-16-18)26(27,28)29/h5-6,8-11,14,18,23H,3-4,7,12-13,15-16H2,1-2H3,(H,30,33)/t18-,23+/m1/s1
InChIKeyOFOYPRONARETND-JPYJTQIMSA-N
XLogP4.68
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 54.68
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-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (CID 126556085) is 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is CCn1c(C[C@H]2CC[C@@H](C(F)(F)F)OC2)nc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is OFOYPRONARETND-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H30F3N3O4S/c1-3-32-22-11-8-19(25(33)30-15-17-5-9-20(10-6-17)37(34,35)4-2)14-21(22)31-24(32)13-18-7-12-23(36-16-18)26(27,28)29/h5-6,8-11,14,18,23H,3-4,7,12-13,15-16H2,1-2H3,(H,30,33)/t18-,23+/m1/s1.
What are the key properties of 1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 537.60 g/mol, XLogP of 4.68, 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-[[(3R,6S)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126556085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).