(4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole

C35H28F6N2O2S2 — CID 102397916

IUPAC(4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1sc(C2=N[C@@H](Cc3ccccc3)CO2)cc1C1=C(c2cc(C3=N[C@@H](Cc4ccccc4)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H28F6N2O2S2/c1-19-25(15-27(46-19)31-42-23(17-44-31)13-21-9-5-3-6-10-21)29-30(34(38,39)35(40,41)33(29,36)37)26-16-28(47-20(26)2)32-43-24(18-45-32)14-22-11-7-4-8-12-22/h3-12,15-16,23-24H,13-14,17-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyFRVRJXZATJTPCO-ZEQRLZLVSA-N
MW686.74 g/mol
LogP9.03
Rot. Bonds8

About (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 102397916) has the molecular formula C35H28F6N2O2S2 and a molecular weight of 686.74 g/mol. Its IUPAC name is (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID102397916
Molecular FormulaC35H28F6N2O2S2
Molecular Weight686.74 g/mol
Exact Mass686.15
IUPAC Name(4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCc1sc(C2=N[C@@H](Cc3ccccc3)CO2)cc1C1=C(c2cc(C3=N[C@@H](Cc4ccccc4)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H28F6N2O2S2/c1-19-25(15-27(46-19)31-42-23(17-44-31)13-21-9-5-3-6-10-21)29-30(34(38,39)35(40,41)33(29,36)37)26-16-28(47-20(26)2)32-43-24(18-45-32)14-22-11-7-4-8-12-22/h3-12,15-16,23-24H,13-14,17-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyFRVRJXZATJTPCO-ZEQRLZLVSA-N
XLogP9.03
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole (CID 102397916) is (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole is Cc1sc(C2=N[C@@H](Cc3ccccc3)CO2)cc1C1=C(c2cc(C3=N[C@@H](Cc4ccccc4)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is FRVRJXZATJTPCO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C35H28F6N2O2S2/c1-19-25(15-27(46-19)31-42-23(17-44-31)13-21-9-5-3-6-10-21)29-30(34(38,39)35(40,41)33(29,36)37)26-16-28(47-20(26)2)32-43-24(18-45-32)14-22-11-7-4-8-12-22/h3-12,15-16,23-24H,13-14,17-18H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 686.74 g/mol, XLogP of 9.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-[4-[2-[5-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 102397916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).