N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

C26H33F3N6O2 — CID 22378643

IUPACN-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H33F3N6O2/c1-18(36)30-11-12-31-22-17-23(33-24(32-22)19-5-3-2-4-6-19)34-13-15-35(16-14-34)25(37)20-7-9-21(10-8-20)26(27,28)29/h2-6,17,20-21H,7-16H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyUEKJEVIFFGWSDJ-UHFFFAOYSA-N
MW518.58 g/mol
LogP3.71
Rot. Bonds7

About N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 22378643) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID22378643
Molecular FormulaC26H33F3N6O2
Molecular Weight518.58 g/mol
Exact Mass518.26
IUPAC NameN-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1cc(N2CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C26H33F3N6O2/c1-18(36)30-11-12-31-22-17-23(33-24(32-22)19-5-3-2-4-6-19)34-13-15-35(16-14-34)25(37)20-7-9-21(10-8-20)26(27,28)29/h2-6,17,20-21H,7-16H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyUEKJEVIFFGWSDJ-UHFFFAOYSA-N
XLogP3.71
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide (CID 22378643) is N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1cc(N2CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is UEKJEVIFFGWSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c1-18(36)30-11-12-31-22-17-23(33-24(32-22)19-5-3-2-4-6-19)34-13-15-35(16-14-34)25(37)20-7-9-21(10-8-20)26(27,28)29/h2-6,17,20-21H,7-16H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 518.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenyl-6-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 22378643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).