(2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C24H28F5N3O5 — CID 118089134

IUPAC(2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1[C@H](C2CCCCC2)CCN1c1ccc2oc(C(=O)NCC(F)F)cc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27F2N3O3.C2HF3O2/c23-19(24)12-26-22(29)18-11-14-10-15(6-7-17(14)30-18)27-9-8-16(20(27)21(25)28)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h6-7,10-11,13,16,19-20H,1-5,8-9,12H2,(H2,25,28)(H,26,29);(H,6,7)/t16-,20-;/m0./s1
InChIKeyWLOLTRVSWZUDNL-XXRBRTKDSA-N
MW533.49 g/mol
LogP4.32
Rot. Bonds6

About (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118089134) has the molecular formula C24H28F5N3O5 and a molecular weight of 533.49 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118089134
Molecular FormulaC24H28F5N3O5
Molecular Weight533.49 g/mol
Exact Mass533.19
IUPAC Name(2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1[C@H](C2CCCCC2)CCN1c1ccc2oc(C(=O)NCC(F)F)cc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27F2N3O3.C2HF3O2/c23-19(24)12-26-22(29)18-11-14-10-15(6-7-17(14)30-18)27-9-8-16(20(27)21(25)28)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h6-7,10-11,13,16,19-20H,1-5,8-9,12H2,(H2,25,28)(H,26,29);(H,6,7)/t16-,20-;/m0./s1
InChIKeyWLOLTRVSWZUDNL-XXRBRTKDSA-N
XLogP4.32
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118089134) is (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@@H]1[C@H](C2CCCCC2)CCN1c1ccc2oc(C(=O)NCC(F)F)cc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WLOLTRVSWZUDNL-XXRBRTKDSA-N. The full InChI is InChI=1S/C22H27F2N3O3.C2HF3O2/c23-19(24)12-26-22(29)18-11-14-10-15(6-7-17(14)30-18)27-9-8-16(20(27)21(25)28)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h6-7,10-11,13,16,19-20H,1-5,8-9,12H2,(H2,25,28)(H,26,29);(H,6,7)/t16-,20-;/m0./s1.
What are the key properties of (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-1-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118089134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).