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

C26H30F3N3O2S — CID 155178425

IUPAC1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)nc(C[C@H]2CCC(C(F)(F)F)OC2)n3CC)cc1
InChIInChI=1S/C26H30F3N3O2S/c1-3-32-22-11-8-19(25(33)30-15-17-5-9-20(10-6-17)35-4-2)14-21(22)31-24(32)13-18-7-12-23(34-16-18)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
InChIKeyQDQHRDUKAJQTIP-FKSKYRLFSA-N
MW505.61 g/mol
LogP6.00
Rot. Bonds8

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

1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 155178425) has the molecular formula C26H30F3N3O2S and a molecular weight of 505.61 g/mol. Its IUPAC name is 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
PubChem CID155178425
Molecular FormulaC26H30F3N3O2S
Molecular Weight505.61 g/mol
Exact Mass505.20
IUPAC Name1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide
SMILESCCSc1ccc(CNC(=O)c2ccc3c(c2)nc(C[C@H]2CCC(C(F)(F)F)OC2)n3CC)cc1
InChIInChI=1S/C26H30F3N3O2S/c1-3-32-22-11-8-19(25(33)30-15-17-5-9-20(10-6-17)35-4-2)14-21(22)31-24(32)13-18-7-12-23(34-16-18)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
InChIKeyQDQHRDUKAJQTIP-FKSKYRLFSA-N
XLogP6.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide (CID 155178425) is 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is CCSc1ccc(CNC(=O)c2ccc3c(c2)nc(C[C@H]2CCC(C(F)(F)F)OC2)n3CC)cc1.
What is the InChIKey of 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is QDQHRDUKAJQTIP-FKSKYRLFSA-N. The full InChI is InChI=1S/C26H30F3N3O2S/c1-3-32-22-11-8-19(25(33)30-15-17-5-9-20(10-6-17)35-4-2)14-21(22)31-24(32)13-18-7-12-23(34-16-18)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-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide?
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[(3R)-6-(trifluoromethyl)oxan-3-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155178425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).