4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile

C23H18F6N6OS — CID 145171413

IUPAC4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)nc(N3CCN(Sc4ccc(OC(F)(F)F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H18F6N6OS/c24-22(25,26)19-13-20(31-16-3-1-15(14-30)2-4-16)33-21(32-19)34-9-11-35(12-10-34)37-18-7-5-17(6-8-18)36-23(27,28)29/h1-8,13H,9-12H2,(H,31,32,33)
InChIKeyQDPUILAMYSZSRQ-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.84
Rot. Bonds6

About 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile

4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 145171413) has the molecular formula C23H18F6N6OS and a molecular weight of 540.49 g/mol. Its IUPAC name is 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID145171413
Molecular FormulaC23H18F6N6OS
Molecular Weight540.49 g/mol
Exact Mass540.12
IUPAC Name4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(C(F)(F)F)nc(N3CCN(Sc4ccc(OC(F)(F)F)cc4)CC3)n2)cc1
InChIInChI=1S/C23H18F6N6OS/c24-22(25,26)19-13-20(31-16-3-1-15(14-30)2-4-16)33-21(32-19)34-9-11-35(12-10-34)37-18-7-5-17(6-8-18)36-23(27,28)29/h1-8,13H,9-12H2,(H,31,32,33)
InChIKeyQDPUILAMYSZSRQ-UHFFFAOYSA-N
XLogP5.84
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile
CID 145171464
4-[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114563683
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
CID 145171415
4-[[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
CID 114567424
4-[4-(4-fluoroanilino)-6-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 122624201
6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine
CID 145171483
tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 122624151
N-(4-methoxyphenyl)-2-[4-(3-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methylpyrimidin-4-amine
CID 138647119
4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 134410116
N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 122632232
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-3-ylpyrimidin-4-amine
CID 145171477
4-[(6-phenyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112934337

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (CID 145171413) is 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(C(F)(F)F)nc(N3CCN(Sc4ccc(OC(F)(F)F)cc4)CC3)n2)cc1.
What is the InChIKey of 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QDPUILAMYSZSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N6OS/c24-22(25,26)19-13-20(31-16-3-1-15(14-30)2-4-16)33-21(32-19)34-9-11-35(12-10-34)37-18-7-5-17(6-8-18)36-23(27,28)29/h1-8,13H,9-12H2,(H,31,32,33).
What are the key properties of 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 540.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 145171413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).