[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

C28H33F3N4O7S — CID 143257582

IUPAC[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4c(C)noc4C)CC3c3ccoc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O5S.C2HF3O2/c1-17-5-6-18(2)24(13-17)28-8-10-29(11-9-28)26(31)23-15-30(14-22(23)21-7-12-34-16-21)36(32,33)25-19(3)27-35-20(25)4;3-2(4,5)1(6)7/h5-7,12-13,16,22-23H,8-11,14-15H2,1-4H3;(H,6,7)/t22?,23-;/m1./s1
InChIKeyDWNDMWIYDXGRSZ-DBCZNGTMSA-N
MW626.65 g/mol
LogP3.89
Rot. Bonds5

About [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid

[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 143257582) has the molecular formula C28H33F3N4O7S and a molecular weight of 626.65 g/mol. Its IUPAC name is [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID143257582
Molecular FormulaC28H33F3N4O7S
Molecular Weight626.65 g/mol
Exact Mass626.20
IUPAC Name[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4c(C)noc4C)CC3c3ccoc3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O5S.C2HF3O2/c1-17-5-6-18(2)24(13-17)28-8-10-29(11-9-28)26(31)23-15-30(14-22(23)21-7-12-34-16-21)36(32,33)25-19(3)27-35-20(25)4;3-2(4,5)1(6)7/h5-7,12-13,16,22-23H,8-11,14-15H2,1-4H3;(H,6,7)/t22?,23-;/m1./s1
InChIKeyDWNDMWIYDXGRSZ-DBCZNGTMSA-N
XLogP3.89
TPSA137.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 143257582) is [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(S(=O)(=O)c4c(C)noc4C)CC3c3ccoc3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DWNDMWIYDXGRSZ-DBCZNGTMSA-N. The full InChI is InChI=1S/C26H32N4O5S.C2HF3O2/c1-17-5-6-18(2)24(13-17)28-8-10-29(11-9-28)26(31)23-15-30(14-22(23)21-7-12-34-16-21)36(32,33)25-19(3)27-35-20(25)4;3-2(4,5)1(6)7/h5-7,12-13,16,22-23H,8-11,14-15H2,1-4H3;(H,6,7)/t22?,23-;/m1./s1.
What are the key properties of [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 626.65 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143257582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).