4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one

C21H24F3N5OS — CID 167479323

IUPAC4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)CCN1
InChIInChI=1S/C21H24F3N5OS/c22-21(23,24)15-1-6-19(26-13-15)27-16-7-10-29(11-8-16)31-18-4-2-17(3-5-18)28-12-9-25-20(30)14-28/h1-6,13,16H,7-12,14H2,(H,25,30)(H,26,27)
InChIKeyCPHQHAFHSOHTDK-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.62
Rot. Bonds5

About 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one

4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one (PubChem CID 167479323) has the molecular formula C21H24F3N5OS and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one
PubChem CID167479323
Molecular FormulaC21H24F3N5OS
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)CCN1
InChIInChI=1S/C21H24F3N5OS/c22-21(23,24)15-1-6-19(26-13-15)27-16-7-10-29(11-8-16)31-18-4-2-17(3-5-18)28-12-9-25-20(30)14-28/h1-6,13,16H,7-12,14H2,(H,25,30)(H,26,27)
InChIKeyCPHQHAFHSOHTDK-UHFFFAOYSA-N
XLogP3.62
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 167479191
6-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinazolin-2-one
CID 167479352
N-[1-[4-(1H-indol-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479187
N-[1-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfanylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479125
1-methyl-5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]indazole-3-carboxamide
CID 167479240
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
6-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-3,4-dihydro-1H-quinolin-2-one
CID 167479011
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
N-[1-(oxan-4-ylsulfonyl)piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133311693
N-[1-[3-[5-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 90785759
5-[4-[3-hydroxy-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]-7-methyl-2,3-dihydroisoindol-1-one
CID 167479072
8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 170266908

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one?
The IUPAC name of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one (CID 167479323) is 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one is O=C1CN(c2ccc(SN3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)CCN1.
What is the InChIKey of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one?
The InChIKey is CPHQHAFHSOHTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5OS/c22-21(23,24)15-1-6-19(26-13-15)27-16-7-10-29(11-8-16)31-18-4-2-17(3-5-18)28-12-9-25-20(30)14-28/h1-6,13,16H,7-12,14H2,(H,25,30)(H,26,27).
What are the key properties of 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one?
4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one has a molecular weight of 451.52 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfanylphenyl]piperazin-2-one is sourced from PubChem (CID 167479323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).