(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine

C24H22F3N3S — CID 143667958

IUPAC(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine
SMILESCCn1c([C@@H](C)NSc2ccc(-c3ccccc3)cc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H22F3N3S/c1-3-30-22-15-19(24(25,26)27)11-14-21(22)28-23(30)16(2)29-31-20-12-9-18(10-13-20)17-7-5-4-6-8-17/h4-16,29H,3H2,1-2H3/t16-/m1/s1
InChIKeyUYHSIXBUEUSEFM-MRXNPFEDSA-N
MW441.52 g/mol
LogP7.10
Rot. Bonds6

About (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine

(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine (PubChem CID 143667958) has the molecular formula C24H22F3N3S and a molecular weight of 441.52 g/mol. Its IUPAC name is (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine.

Molecular Properties

Compound Name(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine
PubChem CID143667958
Molecular FormulaC24H22F3N3S
Molecular Weight441.52 g/mol
Exact Mass441.15
IUPAC Name(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine
SMILESCCn1c([C@@H](C)NSc2ccc(-c3ccccc3)cc2)nc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C24H22F3N3S/c1-3-30-22-15-19(24(25,26)27)11-14-21(22)28-23(30)16(2)29-31-20-12-9-18(10-13-20)17-7-5-4-6-8-17/h4-16,29H,3H2,1-2H3/t16-/m1/s1
InChIKeyUYHSIXBUEUSEFM-MRXNPFEDSA-N
XLogP7.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-pyrimidin-5-ylsulfanylethanamine
CID 143667865
1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethanamine
CID 59177162
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 59177065
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,6-dimethylpyridine-4-sulfonamide
CID 24985571
3-chloro-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 72535695
4-amino-N-[1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
CID 68647024
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-1-oxidopyridin-1-ium-4-sulfonamide
CID 59177112
3-amino-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-4-fluorobenzenesulfonamide
CID 89272255
N-[1-(1-ethylbenzimidazol-2-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 133277335
methyl 5-[[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 59177161
5-bromo-6-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]pyridine-3-sulfonamide
CID 59177139
1-[(4-phenylphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-amine
CID 19390948

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine?
The IUPAC name of (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine (CID 143667958) is (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine.
What is the SMILES notation for (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine?
The canonical SMILES for (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine is CCn1c([C@@H](C)NSc2ccc(-c3ccccc3)cc2)nc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine?
The InChIKey is UYHSIXBUEUSEFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22F3N3S/c1-3-30-22-15-19(24(25,26)27)11-14-21(22)28-23(30)16(2)29-31-20-12-9-18(10-13-20)17-7-5-4-6-8-17/h4-16,29H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine?
(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine has a molecular weight of 441.52 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-N-(4-phenylphenyl)sulfanylethanamine is sourced from PubChem (CID 143667958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).