(4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C35H33F3N6O5S — CID 118454502

IUPAC(4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(-c2ccc(Oc3cc(-c4nnc(C5CCNCC5)s4)ccc3CN3C[C@H](c4ccccc4)CC3=O)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32N6O3S.C2HF3O2/c1-21-35-31(42-38-21)23-9-11-28(12-10-23)41-29-17-25(33-37-36-32(43-33)24-13-15-34-16-14-24)7-8-26(29)19-39-20-27(18-30(39)40)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h2-12,17,24,27,34H,13-16,18-20H2,1H3;(H,6,7)/t27-;/m1./s1
InChIKeyWQGQUHJTJXYABW-HZPIKELBSA-N
MW706.75 g/mol
LogP6.97
Rot. Bonds8

About (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

(4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118454502) has the molecular formula C35H33F3N6O5S and a molecular weight of 706.75 g/mol. Its IUPAC name is (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118454502
Molecular FormulaC35H33F3N6O5S
Molecular Weight706.75 g/mol
Exact Mass706.22
IUPAC Name(4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1noc(-c2ccc(Oc3cc(-c4nnc(C5CCNCC5)s4)ccc3CN3C[C@H](c4ccccc4)CC3=O)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H32N6O3S.C2HF3O2/c1-21-35-31(42-38-21)23-9-11-28(12-10-23)41-29-17-25(33-37-36-32(43-33)24-13-15-34-16-14-24)7-8-26(29)19-39-20-27(18-30(39)40)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h2-12,17,24,27,34H,13-16,18-20H2,1H3;(H,6,7)/t27-;/m1./s1
InChIKeyWQGQUHJTJXYABW-HZPIKELBSA-N
XLogP6.97
TPSA143.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.75
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 118454502) is (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1noc(-c2ccc(Oc3cc(-c4nnc(C5CCNCC5)s4)ccc3CN3C[C@H](c4ccccc4)CC3=O)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is WQGQUHJTJXYABW-HZPIKELBSA-N. The full InChI is InChI=1S/C33H32N6O3S.C2HF3O2/c1-21-35-31(42-38-21)23-9-11-28(12-10-23)41-29-17-25(33-37-36-32(43-33)24-13-15-34-16-14-24)7-8-26(29)19-39-20-27(18-30(39)40)22-5-3-2-4-6-22;3-2(4,5)1(6)7/h2-12,17,24,27,34H,13-16,18-20H2,1H3;(H,6,7)/t27-;/m1./s1.
What are the key properties of (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 706.75 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-(5-piperidin-4-yl-1,3,4-thiadiazol-2-yl)phenyl]methyl]-4-phenylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118454502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).