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

C25H18F8N2 — CID 87499585

IUPAC(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
SMILESFc1cccc([C@H]2N=C(CCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)N[C@H]2c2cccc(F)c2)c1
InChIInChI=1S/C25H18F8N2/c26-17-5-1-3-15(12-17)22-23(16-4-2-6-18(27)13-16)35-21(34-22)10-8-14-7-9-19(24(28,29)30)20(11-14)25(31,32)33/h1-7,9,11-13,22-23H,8,10H2,(H,34,35)/t22-,23+
InChIKeyWOSGPDSOBQFFEY-ZRZAMGCNSA-N
MW498.42 g/mol
LogP7.42
Rot. Bonds5

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

(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole (PubChem CID 87499585) has the molecular formula C25H18F8N2 and a molecular weight of 498.42 g/mol. Its IUPAC name is (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
PubChem CID87499585
Molecular FormulaC25H18F8N2
Molecular Weight498.42 g/mol
Exact Mass498.13
IUPAC Name(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
SMILESFc1cccc([C@H]2N=C(CCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)N[C@H]2c2cccc(F)c2)c1
InChIInChI=1S/C25H18F8N2/c26-17-5-1-3-15(12-17)22-23(16-4-2-6-18(27)13-16)35-21(34-22)10-8-14-7-9-19(24(28,29)30)20(11-14)25(31,32)33/h1-7,9,11-13,22-23H,8,10H2,(H,34,35)/t22-,23+
InChIKeyWOSGPDSOBQFFEY-ZRZAMGCNSA-N
XLogP7.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole (CID 87499585) is (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole is Fc1cccc([C@H]2N=C(CCc3ccc(C(F)(F)F)c(C(F)(F)F)c3)N[C@H]2c2cccc(F)c2)c1.
What is the InChIKey of (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is WOSGPDSOBQFFEY-ZRZAMGCNSA-N. The full InChI is InChI=1S/C25H18F8N2/c26-17-5-1-3-15(12-17)22-23(16-4-2-6-18(27)13-16)35-21(34-22)10-8-14-7-9-19(24(28,29)30)20(11-14)25(31,32)33/h1-7,9,11-13,22-23H,8,10H2,(H,34,35)/t22-,23+.
What are the key properties of (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole?
(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 498.42 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 87499585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).