2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one

C25H21F6N3O4S2 — CID 42625639

IUPAC2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one
SMILESO=C1CSC(c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)=N1
InChIInChI=1S/C25H21F6N3O4S2/c26-24(27,28)16-3-1-14(2-4-16)19-12-20(19)23(36)33-5-7-34(8-6-33)40(37,38)18-10-15(22-32-21(35)13-39-22)9-17(11-18)25(29,30)31/h1-4,9-11,19-20H,5-8,12-13H2/t19-,20+/m0/s1
InChIKeyDWWGFNZXQOKHQA-VQTJNVASSA-N
MW605.58 g/mol
LogP4.38
Rot. Bonds5

About 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one

2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one (PubChem CID 42625639) has the molecular formula C25H21F6N3O4S2 and a molecular weight of 605.58 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one
PubChem CID42625639
Molecular FormulaC25H21F6N3O4S2
Molecular Weight605.58 g/mol
Exact Mass605.09
IUPAC Name2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one
SMILESO=C1CSC(c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)=N1
InChIInChI=1S/C25H21F6N3O4S2/c26-24(27,28)16-3-1-14(2-4-16)19-12-20(19)23(36)33-5-7-34(8-6-33)40(37,38)18-10-15(22-32-21(35)13-39-22)9-17(11-18)25(29,30)31/h1-4,9-11,19-20H,5-8,12-13H2/t19-,20+/m0/s1
InChIKeyDWWGFNZXQOKHQA-VQTJNVASSA-N
XLogP4.38
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.58
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one with MolForge

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Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
1-[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24944639
[4-[3-Ethynyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 57896624
[4-[3-Cyclopropyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 74828345
[1-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 87661751
1-[4-[3-Cyclopropyl-5-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 87662439
[4-[3-Methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 89296746
3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 42625710
3-(Trifluoromethyl)-5-[4-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
CID 74828423

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one?
The IUPAC name of 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one (CID 42625639) is 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one is O=C1CSC(c2cc(C(F)(F)F)cc(S(=O)(=O)N3CCN(C(=O)[C@@H]4C[C@H]4c4ccc(C(F)(F)F)cc4)CC3)c2)=N1.
What is the InChIKey of 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one?
The InChIKey is DWWGFNZXQOKHQA-VQTJNVASSA-N. The full InChI is InChI=1S/C25H21F6N3O4S2/c26-24(27,28)16-3-1-14(2-4-16)19-12-20(19)23(36)33-5-7-34(8-6-33)40(37,38)18-10-15(22-32-21(35)13-39-22)9-17(11-18)25(29,30)31/h1-4,9-11,19-20H,5-8,12-13H2/t19-,20+/m0/s1.
What are the key properties of 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one?
2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one has a molecular weight of 605.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one is sourced from PubChem (CID 42625639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).