5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid

C28H30Cl2F5N3O6 — CID 25095262

IUPAC5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(Cl)c(OCC(F)F)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29Cl2F2N3O4.C2HF3O2/c1-31-25(35)17-9-18(28)23(36-14-24(29)30)10-19(17)33-12-20(21(34)13-33)32-6-4-26(5-7-32)11-15-8-16(27)2-3-22(15)37-26;3-2(4,5)1(6)7/h2-3,8-10,20-21,24,34H,4-7,11-14H2,1H3,(H,31,35);(H,6,7)/t20?,21-;/m1./s1
InChIKeyVCSCYMHXZHBAMQ-IYZPEQFLSA-N
MW670.46 g/mol
LogP4.65
Rot. Bonds6

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

5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 25095262) has the molecular formula C28H30Cl2F5N3O6 and a molecular weight of 670.46 g/mol. Its IUPAC name is 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID25095262
Molecular FormulaC28H30Cl2F5N3O6
Molecular Weight670.46 g/mol
Exact Mass669.14
IUPAC Name5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc(Cl)c(OCC(F)F)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29Cl2F2N3O4.C2HF3O2/c1-31-25(35)17-9-18(28)23(36-14-24(29)30)10-19(17)33-12-20(21(34)13-33)32-6-4-26(5-7-32)11-15-8-16(27)2-3-22(15)37-26;3-2(4,5)1(6)7/h2-3,8-10,20-21,24,34H,4-7,11-14H2,1H3,(H,31,35);(H,6,7)/t20?,21-;/m1./s1
InChIKeyVCSCYMHXZHBAMQ-IYZPEQFLSA-N
XLogP4.65
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.46
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 25095262) is 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cc(Cl)c(OCC(F)F)cc1N1CC(N2CCC3(CC2)Cc2cc(Cl)ccc2O3)[C@H](O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VCSCYMHXZHBAMQ-IYZPEQFLSA-N. The full InChI is InChI=1S/C26H29Cl2F2N3O4.C2HF3O2/c1-31-25(35)17-9-18(28)23(36-14-24(29)30)10-19(17)33-12-20(21(34)13-33)32-6-4-26(5-7-32)11-15-8-16(27)2-3-22(15)37-26;3-2(4,5)1(6)7/h2-3,8-10,20-21,24,34H,4-7,11-14H2,1H3,(H,31,35);(H,6,7)/t20?,21-;/m1./s1.
What are the key properties of 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid?
5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 670.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25095262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).