2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C30H34Cl2F3N3O7 — CID 25094998

IUPAC2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(Cl)c(C(C)(C)C(=O)O)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33Cl2N3O5.C2HF3O2/c1-27(2,26(36)37)19-12-21(18(11-20(19)30)25(35)31-3)33-14-22(23(34)15-33)32-8-6-28(7-9-32)13-16-10-17(29)4-5-24(16)38-28;3-2(4,5)1(6)7/h4-5,10-12,22-23,34H,6-9,13-15H2,1-3H3,(H,31,35)(H,36,37);(H,6,7)/t22?,23-;/m1./s1
InChIKeyGWFCVYDWGSVJLZ-DBCZNGTMSA-N
MW676.52 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25094998) has the molecular formula C30H34Cl2F3N3O7 and a molecular weight of 676.52 g/mol. Its IUPAC name is 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID25094998
Molecular FormulaC30H34Cl2F3N3O7
Molecular Weight676.52 g/mol
Exact Mass675.17
IUPAC Name2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(Cl)c(C(C)(C)C(=O)O)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33Cl2N3O5.C2HF3O2/c1-27(2,26(36)37)19-12-21(18(11-20(19)30)25(35)31-3)33-14-22(23(34)15-33)32-8-6-28(7-9-32)13-16-10-17(29)4-5-24(16)38-28;3-2(4,5)1(6)7/h4-5,10-12,22-23,34H,6-9,13-15H2,1-3H3,(H,31,35)(H,36,37);(H,6,7)/t22?,23-;/m1./s1
InChIKeyGWFCVYDWGSVJLZ-DBCZNGTMSA-N
XLogP4.37
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.52
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 25094998) is 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is CNC(=O)c1cc(Cl)c(C(C)(C)C(=O)O)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GWFCVYDWGSVJLZ-DBCZNGTMSA-N. The full InChI is InChI=1S/C28H33Cl2N3O5.C2HF3O2/c1-27(2,26(36)37)19-12-21(18(11-20(19)30)25(35)31-3)33-14-22(23(34)15-33)32-8-6-28(7-9-32)13-16-10-17(29)4-5-24(16)38-28;3-2(4,5)1(6)7/h4-5,10-12,22-23,34H,6-9,13-15H2,1-3H3,(H,31,35)(H,36,37);(H,6,7)/t22?,23-;/m1./s1.
What are the key properties of 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 676.52 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(methylcarbamoyl)phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25094998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).