(4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole

C24H18F6N2S — CID 87499071

IUPAC(4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESFC(F)(F)c1cc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F6N2S/c25-23(26,27)18-11-15(12-19(13-18)24(28,29)30)14-33-22-31-20(16-7-3-1-4-8-16)21(32-22)17-9-5-2-6-10-17/h1-13,20-21H,14H2,(H,31,32)/t20-,21+
InChIKeyNNIVSLXCEYMQJU-OYRHEFFESA-N
MW480.48 g/mol
LogP7.40
Rot. Bonds4

About (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole

(4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (PubChem CID 87499071) has the molecular formula C24H18F6N2S and a molecular weight of 480.48 g/mol. Its IUPAC name is (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
PubChem CID87499071
Molecular FormulaC24H18F6N2S
Molecular Weight480.48 g/mol
Exact Mass480.11
IUPAC Name(4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
SMILESFC(F)(F)c1cc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F6N2S/c25-23(26,27)18-11-15(12-19(13-18)24(28,29)30)14-33-22-31-20(16-7-3-1-4-8-16)21(32-22)17-9-5-2-6-10-17/h1-13,20-21H,14H2,(H,31,32)/t20-,21+
InChIKeyNNIVSLXCEYMQJU-OYRHEFFESA-N
XLogP7.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole (CID 87499071) is (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is FC(F)(F)c1cc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc(C(F)(F)F)c1.
What is the InChIKey of (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
The InChIKey is NNIVSLXCEYMQJU-OYRHEFFESA-N. The full InChI is InChI=1S/C24H18F6N2S/c25-23(26,27)18-11-15(12-19(13-18)24(28,29)30)14-33-22-31-20(16-7-3-1-4-8-16)21(32-22)17-9-5-2-6-10-17/h1-13,20-21H,14H2,(H,31,32)/t20-,21+.
What are the key properties of (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole?
(4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole has a molecular weight of 480.48 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 87499071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).