(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane

C68H53ClF12N4O7 — CID 159858178

IUPAC(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane
SMILESC1CCOC1.N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=C(Cl)C(=O)c1c[nH]c2ccccc12.O=C(N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C32H22F6N2O3.C22H17F6NO.C10H6ClNO2.C4H8O/c33-22-12-10-20(11-13-22)31(17-19-6-2-1-3-7-19,21-14-23(34)16-24(15-21)43-32(37,38)30(35)36)40-29(42)28(41)26-18-39-27-9-5-4-8-25(26)27;23-17-8-6-15(7-9-17)21(29,13-14-4-2-1-3-5-14)16-10-18(24)12-19(11-16)30-22(27,28)20(25)26;11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8;1-2-4-5-3-1/h1-16,18,30,39H,17H2,(H,40,42);1-12,20H,13,29H2;1-5,12H;1-4H2/t31-;21-;;/m11../s1
InChIKeyNQUJSLPKOHVNBT-PWMKKUQDSA-N
MW1301.62 g/mol
LogP15.73
Rot. Bonds19

About (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane

(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane (PubChem CID 159858178) has the molecular formula C68H53ClF12N4O7 and a molecular weight of 1301.62 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane
PubChem CID159858178
Molecular FormulaC68H53ClF12N4O7
Molecular Weight1301.62 g/mol
Exact Mass1300.34
IUPAC Name(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane
SMILESC1CCOC1.N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=C(Cl)C(=O)c1c[nH]c2ccccc12.O=C(N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C32H22F6N2O3.C22H17F6NO.C10H6ClNO2.C4H8O/c33-22-12-10-20(11-13-22)31(17-19-6-2-1-3-7-19,21-14-23(34)16-24(15-21)43-32(37,38)30(35)36)40-29(42)28(41)26-18-39-27-9-5-4-8-25(26)27;23-17-8-6-15(7-9-17)21(29,13-14-4-2-1-3-5-14)16-10-18(24)12-19(11-16)30-22(27,28)20(25)26;11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8;1-2-4-5-3-1/h1-16,18,30,39H,17H2,(H,40,42);1-12,20H,13,29H2;1-5,12H;1-4H2/t31-;21-;;/m11../s1
InChIKeyNQUJSLPKOHVNBT-PWMKKUQDSA-N
XLogP15.73
TPSA165.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.62
LogP ≤ 515.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane?
The IUPAC name of (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane (CID 159858178) is (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane is C1CCOC1.N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=C(Cl)C(=O)c1c[nH]c2ccccc12.O=C(N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane?
The InChIKey is NQUJSLPKOHVNBT-PWMKKUQDSA-N. The full InChI is InChI=1S/C32H22F6N2O3.C22H17F6NO.C10H6ClNO2.C4H8O/c33-22-12-10-20(11-13-22)31(17-19-6-2-1-3-7-19,21-14-23(34)16-24(15-21)43-32(37,38)30(35)36)40-29(42)28(41)26-18-39-27-9-5-4-8-25(26)27;23-17-8-6-15(7-9-17)21(29,13-14-4-2-1-3-5-14)16-10-18(24)12-19(11-16)30-22(27,28)20(25)26;11-10(14)9(13)7-5-12-8-4-2-1-3-6(7)8;1-2-4-5-3-1/h1-16,18,30,39H,17H2,(H,40,42);1-12,20H,13,29H2;1-5,12H;1-4H2/t31-;21-;;/m11../s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane?
(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane has a molecular weight of 1301.62 g/mol, XLogP of 15.73, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethanamine;N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-(1H-indol-3-yl)-2-oxoacetamide;2-(1H-indol-3-yl)-2-oxoacetyl chloride;oxolane is sourced from PubChem (CID 159858178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).