5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one

C23H26F6N6O2 — CID 171648428

IUPAC5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(CCN1CCCC(c2c[nH]c(=O)c(C(F)(F)F)c2)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H26F6N6O2/c24-22(25,26)17-12-31-21(32-13-17)35-8-6-34(7-9-35)19(36)3-5-33-4-1-2-15(14-33)16-10-18(23(27,28)29)20(37)30-11-16/h10-13,15H,1-9,14H2,(H,30,37)
InChIKeyWWTPHIYQRAAXRK-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.12
Rot. Bonds5

About 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one

5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 171648428) has the molecular formula C23H26F6N6O2 and a molecular weight of 532.49 g/mol. Its IUPAC name is 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID171648428
Molecular FormulaC23H26F6N6O2
Molecular Weight532.49 g/mol
Exact Mass532.20
IUPAC Name5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=C(CCN1CCCC(c2c[nH]c(=O)c(C(F)(F)F)c2)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H26F6N6O2/c24-22(25,26)17-12-31-21(32-13-17)35-8-6-34(7-9-35)19(36)3-5-33-4-1-2-15(14-33)16-10-18(23(27,28)29)20(37)30-11-16/h10-13,15H,1-9,14H2,(H,30,37)
InChIKeyWWTPHIYQRAAXRK-UHFFFAOYSA-N
XLogP3.12
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11530193, Example 83
CID 150471776
US20240351997, Example 37
CID 167442762
US20240351997, Example 116
CID 167442831
US20240351997, Example 124
CID 167442846
US20240351997, Example 31
CID 167442875
US20240351997, Example 122
CID 167442910
US20240351997, Example 115
CID 167442915
US20240351997, Example 35
CID 167442930
US20240351997, Example 118
CID 167442957
US20240351997, Example 28
CID 167442959
US20240351997, Example 41
CID 167442968
US20240351997, Example 38
CID 167442970

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 171648428) is 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one is O=C(CCN1CCCC(c2c[nH]c(=O)c(C(F)(F)F)c2)C1)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is WWTPHIYQRAAXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N6O2/c24-22(25,26)17-12-31-21(32-13-17)35-8-6-34(7-9-35)19(36)3-5-33-4-1-2-15(14-33)16-10-18(23(27,28)29)20(37)30-11-16/h10-13,15H,1-9,14H2,(H,30,37).
What are the key properties of 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one?
5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 532.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]piperidin-3-yl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 171648428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).