[4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C24H21F6N5O3S — CID 42625635

IUPAC[4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3ccnn3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21F6N5O3S/c25-23(26,27)16-3-1-15(2-4-16)20-14-21(20)22(36)33-7-9-34(10-8-33)39(37,38)19-12-17(24(28,29)30)11-18(13-19)35-6-5-31-32-35/h1-6,11-13,20-21H,7-10,14H2/t20-,21+/m0/s1
InChIKeyYVSGLBVAKGNNGI-LEWJYISDSA-N
MW573.52 g/mol
LogP3.94
Rot. Bonds5

About [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625635) has the molecular formula C24H21F6N5O3S and a molecular weight of 573.52 g/mol. Its IUPAC name is [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625635
Molecular FormulaC24H21F6N5O3S
Molecular Weight573.52 g/mol
Exact Mass573.13
IUPAC Name[4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3ccnn3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H21F6N5O3S/c25-23(26,27)16-3-1-15(2-4-16)20-14-21(20)22(36)33-7-9-34(10-8-33)39(37,38)19-12-17(24(28,29)30)11-18(13-19)35-6-5-31-32-35/h1-6,11-13,20-21H,7-10,14H2/t20-,21+/m0/s1
InChIKeyYVSGLBVAKGNNGI-LEWJYISDSA-N
XLogP3.94
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-(3-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625551
(4-(3-(1H-pyrazol-1-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625946
2-[4-(Difluoromethyl)phenyl]-2-[3-sulfamoyl-4-[4-(trifluoromethyl)triazol-1-yl]phenyl]acetamide
CID 132088230
N-[2-(triazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 112827671
[3-Methyl-4-(3-[1,2,3]triazol-1-yl-benzenesulfonyl)-piperazin-1-yl]-phenyl-methanone
CID 24996983

Frequently Asked Questions

What is the IUPAC name of [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625635) is [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(-n3ccnn3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is YVSGLBVAKGNNGI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H21F6N5O3S/c25-23(26,27)16-3-1-15(2-4-16)20-14-21(20)22(36)33-7-9-34(10-8-33)39(37,38)19-12-17(24(28,29)30)11-18(13-19)35-6-5-31-32-35/h1-6,11-13,20-21H,7-10,14H2/t20-,21+/m0/s1.
What are the key properties of [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 573.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(triazol-1-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).