1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one

C27H26F3N5O2S — CID 162549300

IUPAC1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C27H26F3N5O2S/c1-2-3-4-24(36)34-15-17-35(18-16-34)25(37)20-5-9-21(10-6-20)32-26-31-14-13-23(33-26)19-7-11-22(12-8-19)38-27(28,29)30/h2,5-14H,1,3-4,15-18H2,(H,31,32,33)
InChIKeyIIYVKPAWLDVBEX-UHFFFAOYSA-N
MW541.60 g/mol
LogP5.75
Rot. Bonds8

About 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one

1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one (PubChem CID 162549300) has the molecular formula C27H26F3N5O2S and a molecular weight of 541.60 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one
PubChem CID162549300
Molecular FormulaC27H26F3N5O2S
Molecular Weight541.60 g/mol
Exact Mass541.18
IUPAC Name1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C27H26F3N5O2S/c1-2-3-4-24(36)34-15-17-35(18-16-34)25(37)20-5-9-21(10-6-20)32-26-31-14-13-23(33-26)19-7-11-22(12-8-19)38-27(28,29)30/h2,5-14H,1,3-4,15-18H2,(H,31,32,33)
InChIKeyIIYVKPAWLDVBEX-UHFFFAOYSA-N
XLogP5.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one (CID 162549300) is 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one?
The InChIKey is IIYVKPAWLDVBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2S/c1-2-3-4-24(36)34-15-17-35(18-16-34)25(37)20-5-9-21(10-6-20)32-26-31-14-13-23(33-26)19-7-11-22(12-8-19)38-27(28,29)30/h2,5-14H,1,3-4,15-18H2,(H,31,32,33).
What are the key properties of 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one?
1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one has a molecular weight of 541.60 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 162549300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).