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

C23H19F6N3O3S — CID 42625710

IUPAC3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H19F6N3O3S/c24-22(25,26)16-3-1-15(2-4-16)19-12-20(19)21(33)31-5-7-32(8-6-31)36(34,35)18-10-14(13-30)9-17(11-18)23(27,28)29/h1-4,9-11,19-20H,5-8,12H2/t19-,20+/m0/s1
InChIKeyPRPDACHTZRBYER-VQTJNVASSA-N
MW531.48 g/mol
LogP4.23
Rot. Bonds4

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

3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile (PubChem CID 42625710) has the molecular formula C23H19F6N3O3S and a molecular weight of 531.48 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
PubChem CID42625710
Molecular FormulaC23H19F6N3O3S
Molecular Weight531.48 g/mol
Exact Mass531.11
IUPAC Name3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H19F6N3O3S/c24-22(25,26)16-3-1-15(2-4-16)19-12-20(19)21(33)31-5-7-32(8-6-31)36(34,35)18-10-14(13-30)9-17(11-18)23(27,28)29/h1-4,9-11,19-20H,5-8,12H2/t19-,20+/m0/s1
InChIKeyPRPDACHTZRBYER-VQTJNVASSA-N
XLogP4.23
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(cyclohexyl)methanone
CID 2729564
1-(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 42625791
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
(4-(Biphenyl-3-ylsulfonyl)piperazin-1-yl)(cyclohexyl)methanone
CID 24944973
(4-(3-(2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625548
(4-(3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625549
2-[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl]-1,3-thiazol-4-one
CID 42625639
(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)(4-(trifluoromethyl)phenyl)methanone
CID 42625862
2-[4-(Cyclohexanecarbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3847373
CB1R antagonist 1
CID 2729560
[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 25161666

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile (CID 42625710) is 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile is N#Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
The InChIKey is PRPDACHTZRBYER-VQTJNVASSA-N. The full InChI is InChI=1S/C23H19F6N3O3S/c24-22(25,26)16-3-1-15(2-4-16)19-12-20(19)21(33)31-5-7-32(8-6-31)36(34,35)18-10-14(13-30)9-17(11-18)23(27,28)29/h1-4,9-11,19-20H,5-8,12H2/t19-,20+/m0/s1.
What are the key properties of 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile?
3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile has a molecular weight of 531.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 42625710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).