1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate

C22H31F6N7OS — CID 172935171

IUPAC1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
SMILESCC(S/C(=N\N)C(F)(F)F)N1CCN(CCC(=O)N2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C22H31F6N7OS/c1-15(37-20(32-29)22(26,27)28)34-12-10-33(11-13-34)7-6-19(36)35-8-4-17(5-9-35)31-18-3-2-16(14-30-18)21(23,24)25/h2-3,14-15,17H,4-13,29H2,1H3,(H,30,31)/b32-20-
InChIKeySAIKHMRQDKIZOV-RGXNXFOYSA-N
MW555.59 g/mol
LogP3.42
Rot. Bonds7

About 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate

1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate (PubChem CID 172935171) has the molecular formula C22H31F6N7OS and a molecular weight of 555.59 g/mol. Its IUPAC name is 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate.

Molecular Properties

Compound Name1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
PubChem CID172935171
Molecular FormulaC22H31F6N7OS
Molecular Weight555.59 g/mol
Exact Mass555.22
IUPAC Name1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate
SMILESCC(S/C(=N\N)C(F)(F)F)N1CCN(CCC(=O)N2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C22H31F6N7OS/c1-15(37-20(32-29)22(26,27)28)34-12-10-33(11-13-34)7-6-19(36)35-8-4-17(5-9-35)31-18-3-2-16(14-30-18)21(23,24)25/h2-3,14-15,17H,4-13,29H2,1H3,(H,30,31)/b32-20-
InChIKeySAIKHMRQDKIZOV-RGXNXFOYSA-N
XLogP3.42
TPSA90.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
The IUPAC name of 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate (CID 172935171) is 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate.
What is the SMILES notation for 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
The canonical SMILES for 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate is CC(S/C(=N\N)C(F)(F)F)N1CCN(CCC(=O)N2CCC(Nc3ccc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
The InChIKey is SAIKHMRQDKIZOV-RGXNXFOYSA-N. The full InChI is InChI=1S/C22H31F6N7OS/c1-15(37-20(32-29)22(26,27)28)34-12-10-33(11-13-34)7-6-19(36)35-8-4-17(5-9-35)31-18-3-2-16(14-30-18)21(23,24)25/h2-3,14-15,17H,4-13,29H2,1H3,(H,30,31)/b32-20-.
What are the key properties of 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate?
1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate has a molecular weight of 555.59 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-oxo-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]propyl]piperazin-1-yl]ethyl (1Z)-N-amino-2,2,2-trifluoroethanimidothioate is sourced from PubChem (CID 172935171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).