[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C31H37F3N4O7S — CID 162322310

IUPAC[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)[C@H](c3c(C)noc3C)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N4O5S.C2HF3O2/c1-19-9-10-20(2)27(15-19)31-11-13-32(14-12-31)29(34)26-18-33(17-25(26)28-21(3)30-38-22(28)4)39(35,36)24-8-6-7-23(16-24)37-5;3-2(4,5)1(6)7/h6-10,15-16,25-26H,11-14,17-18H2,1-5H3;(H,6,7)/t25-,26-;/m1./s1
InChIKeyAHCBBSUFMKAOIG-JUJAXGASSA-N
MW666.72 g/mol
LogP4.30
Rot. Bonds6

About [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 162322310) has the molecular formula C31H37F3N4O7S and a molecular weight of 666.72 g/mol. Its IUPAC name is [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID162322310
Molecular FormulaC31H37F3N4O7S
Molecular Weight666.72 g/mol
Exact Mass666.23
IUPAC Name[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)[C@H](c3c(C)noc3C)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H36N4O5S.C2HF3O2/c1-19-9-10-20(2)27(15-19)31-11-13-32(14-12-31)29(34)26-18-33(17-25(26)28-21(3)30-38-22(28)4)39(35,36)24-8-6-7-23(16-24)37-5;3-2(4,5)1(6)7/h6-10,15-16,25-26H,11-14,17-18H2,1-5H3;(H,6,7)/t25-,26-;/m1./s1
InChIKeyAHCBBSUFMKAOIG-JUJAXGASSA-N
XLogP4.30
TPSA133.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.72
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 162322310) is [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is COc1cccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(c4cc(C)ccc4C)CC3)[C@H](c3c(C)noc3C)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AHCBBSUFMKAOIG-JUJAXGASSA-N. The full InChI is InChI=1S/C29H36N4O5S.C2HF3O2/c1-19-9-10-20(2)27(15-19)31-11-13-32(14-12-31)29(34)26-18-33(17-25(26)28-21(3)30-38-22(28)4)39(35,36)24-8-6-7-23(16-24)37-5;3-2(4,5)1(6)7/h6-10,15-16,25-26H,11-14,17-18H2,1-5H3;(H,6,7)/t25-,26-;/m1./s1.
What are the key properties of [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 666.72 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162322310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).