3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

C34H41F4N5O4S — CID 172618680

IUPAC3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
SMILESCCOC1CC(C(=O)Nc2ccc(C(F)(F)F)cc2F)CC(c2ccc(-c3ccc4c(c3)nc(N(C)C)n4C)cc2)C1.CNS.O=CO
InChIInChI=1S/C32H34F4N4O2.CH5NS.CH2O2/c1-5-42-25-15-22(14-23(16-25)30(41)37-27-12-11-24(18-26(27)33)32(34,35)36)20-8-6-19(7-9-20)21-10-13-29-28(17-21)38-31(39(2)3)40(29)4;1-2-3;2-1-3/h6-13,17-18,22-23,25H,5,14-16H2,1-4H3,(H,37,41);2-3H,1H3;1H,(H,2,3)
InChIKeyAFGMTKHTYCUVKX-UHFFFAOYSA-N
MW691.79 g/mol
LogP7.14
Rot. Bonds7

About 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine

3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (PubChem CID 172618680) has the molecular formula C34H41F4N5O4S and a molecular weight of 691.79 g/mol. Its IUPAC name is 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.

Molecular Properties

Compound Name3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
PubChem CID172618680
Molecular FormulaC34H41F4N5O4S
Molecular Weight691.79 g/mol
Exact Mass691.28
IUPAC Name3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
SMILESCCOC1CC(C(=O)Nc2ccc(C(F)(F)F)cc2F)CC(c2ccc(-c3ccc4c(c3)nc(N(C)C)n4C)cc2)C1.CNS.O=CO
InChIInChI=1S/C32H34F4N4O2.CH5NS.CH2O2/c1-5-42-25-15-22(14-23(16-25)30(41)37-27-12-11-24(18-26(27)33)32(34,35)36)20-8-6-19(7-9-20)21-10-13-29-28(17-21)38-31(39(2)3)40(29)4;1-2-3;2-1-3/h6-13,17-18,22-23,25H,5,14-16H2,1-4H3,(H,37,41);2-3H,1H3;1H,(H,2,3)
InChIKeyAFGMTKHTYCUVKX-UHFFFAOYSA-N
XLogP7.14
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.79
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;methylsulfanylmethane;N-methylthiohydroxylamine
CID 172618813
3-[4-(2-amino-1-methylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formaldehyde;methanol;N-methylthiohydroxylamine
CID 172618213
(1S,3R,5S)-5-[acetyl(methyl)amino]-3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-formylcyclohexane-1-carboxamide;ethane;formic acid;methanol;N-methylthiohydroxylamine
CID 172618388
3-[4-(1,2-dimethylbenzimidazol-5-yl)-2-methylphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618080
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-propoxycyclohexane-1-carboxamide
CID 172617773
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 172618598
3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618580
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-[(3-methyloxetan-3-yl)methoxy]cyclohexane-1-carboxamide
CID 172617869
3-[4-(3H-benzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 172618132
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazol-5-yl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172617826
3-[4-(1,2-dimethylbenzimidazol-5-yl)phenyl]-N-(4-ethylphenyl)cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine
CID 172618436
(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618771

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?
The IUPAC name of 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine (CID 172618680) is 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine.
What is the SMILES notation for 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?
The canonical SMILES for 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is CCOC1CC(C(=O)Nc2ccc(C(F)(F)F)cc2F)CC(c2ccc(-c3ccc4c(c3)nc(N(C)C)n4C)cc2)C1.CNS.O=CO.
What is the InChIKey of 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?
The InChIKey is AFGMTKHTYCUVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N4O2.CH5NS.CH2O2/c1-5-42-25-15-22(14-23(16-25)30(41)37-27-12-11-24(18-26(27)33)32(34,35)36)20-8-6-19(7-9-20)21-10-13-29-28(17-21)38-31(39(2)3)40(29)4;1-2-3;2-1-3/h6-13,17-18,22-23,25H,5,14-16H2,1-4H3,(H,37,41);2-3H,1H3;1H,(H,2,3).
What are the key properties of 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine?
3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine has a molecular weight of 691.79 g/mol, XLogP of 7.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(dimethylamino)-1-methylbenzimidazol-5-yl]phenyl]-5-ethoxy-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid;N-methylthiohydroxylamine is sourced from PubChem (CID 172618680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).