cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide

C34H38F4N4O4S — CID 172618329

IUPACcis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
SMILESCCOC[C@H]1CC[C@@H](c2ccc(N(C)Sc3ccc4c(c3)nc(C)n4C)cc2)C(C(=O)O)C1.O=CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C26H33N3O3S.C8H5F4NO/c1-5-32-16-18-6-12-22(23(14-18)26(30)31)19-7-9-20(10-8-19)29(4)33-21-11-13-25-24(15-21)27-17(2)28(25)3;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h7-11,13,15,18,22-23H,5-6,12,14,16H2,1-4H3,(H,30,31);1-4H,(H,13,14)/t18-,22-,23?;/m0./s1
InChIKeyXNCYYSDOCIWBQS-BBTLCJJTSA-N
MW674.76 g/mol
LogP8.06
Rot. Bonds10

About cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide

cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide (PubChem CID 172618329) has the molecular formula C34H38F4N4O4S and a molecular weight of 674.76 g/mol. Its IUPAC name is cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Namecis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
PubChem CID172618329
Molecular FormulaC34H38F4N4O4S
Molecular Weight674.76 g/mol
Exact Mass674.25
IUPAC Namecis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide
SMILESCCOC[C@H]1CC[C@@H](c2ccc(N(C)Sc3ccc4c(c3)nc(C)n4C)cc2)C(C(=O)O)C1.O=CNc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C26H33N3O3S.C8H5F4NO/c1-5-32-16-18-6-12-22(23(14-18)26(30)31)19-7-9-20(10-8-19)29(4)33-21-11-13-25-24(15-21)27-17(2)28(25)3;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h7-11,13,15,18,22-23H,5-6,12,14,16H2,1-4H3,(H,30,31);1-4H,(H,13,14)/t18-,22-,23?;/m0./s1
InChIKeyXNCYYSDOCIWBQS-BBTLCJJTSA-N
XLogP8.06
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
The IUPAC name of cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide (CID 172618329) is cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide is CCOC[C@H]1CC[C@@H](c2ccc(N(C)Sc3ccc4c(c3)nc(C)n4C)cc2)C(C(=O)O)C1.O=CNc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
The InChIKey is XNCYYSDOCIWBQS-BBTLCJJTSA-N. The full InChI is InChI=1S/C26H33N3O3S.C8H5F4NO/c1-5-32-16-18-6-12-22(23(14-18)26(30)31)19-7-9-20(10-8-19)29(4)33-21-11-13-25-24(15-21)27-17(2)28(25)3;9-6-3-5(8(10,11)12)1-2-7(6)13-4-14/h7-11,13,15,18,22-23H,5-6,12,14,16H2,1-4H3,(H,30,31);1-4H,(H,13,14)/t18-,22-,23?;/m0./s1.
What are the key properties of cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide?
cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide has a molecular weight of 674.76 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfanyl-methylamino]phenyl]-5-(ethoxymethyl)cyclohexane-1-carboxylic acid;N-[2-fluoro-4-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 172618329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).