3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C26H32F4N4O6S2 — CID 90388873

IUPAC3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nsc(N2CCC(N3CCC(Oc4ccc(S(=O)(=O)CC5CC5)cc4F)C3=O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31FN4O4S2.C2HF3O2/c1-15(2)22-26-24(34-27-22)28-10-7-17(8-11-28)29-12-9-21(23(29)30)33-20-6-5-18(13-19(20)25)35(31,32)14-16-3-4-16;3-2(4,5)1(6)7/h5-6,13,15-17,21H,3-4,7-12,14H2,1-2H3;(H,6,7)
InChIKeyAUILEUGZZMZPHE-UHFFFAOYSA-N
MW636.69 g/mol
LogP4.27
Rot. Bonds8

About 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 90388873) has the molecular formula C26H32F4N4O6S2 and a molecular weight of 636.69 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID90388873
Molecular FormulaC26H32F4N4O6S2
Molecular Weight636.69 g/mol
Exact Mass636.17
IUPAC Name3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)c1nsc(N2CCC(N3CCC(Oc4ccc(S(=O)(=O)CC5CC5)cc4F)C3=O)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31FN4O4S2.C2HF3O2/c1-15(2)22-26-24(34-27-22)28-10-7-17(8-11-28)29-12-9-21(23(29)30)33-20-6-5-18(13-19(20)25)35(31,32)14-16-3-4-16;3-2(4,5)1(6)7/h5-6,13,15-17,21H,3-4,7-12,14H2,1-2H3;(H,6,7)
InChIKeyAUILEUGZZMZPHE-UHFFFAOYSA-N
XLogP4.27
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.69
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 90388873) is 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is CC(C)c1nsc(N2CCC(N3CCC(Oc4ccc(S(=O)(=O)CC5CC5)cc4F)C3=O)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is AUILEUGZZMZPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4S2.C2HF3O2/c1-15(2)22-26-24(34-27-22)28-10-7-17(8-11-28)29-12-9-21(23(29)30)33-20-6-5-18(13-19(20)25)35(31,32)14-16-3-4-16;3-2(4,5)1(6)7/h5-6,13,15-17,21H,3-4,7-12,14H2,1-2H3;(H,6,7).
What are the key properties of 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 636.69 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclopropylmethylsulfonyl)-2-fluorophenoxy]-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90388873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).