2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate

C23H28F3N5O3 — CID 167442957

IUPAC2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C3CCCCC3)cn2)CC1
InChIInChI=1S/C23H28F3N5O3/c24-23(25,26)19-12-16(13-27-20(19)32)6-11-34-22(33)31-9-7-30(8-10-31)21-28-14-18(15-29-21)17-4-2-1-3-5-17/h12-15,17H,1-11H2,(H,27,32)
InChIKeyDNXOTLQOQAEXCK-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.73
Rot. Bonds5

About 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate

2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 167442957) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID167442957
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate
SMILESO=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C3CCCCC3)cn2)CC1
InChIInChI=1S/C23H28F3N5O3/c24-23(25,26)19-12-16(13-27-20(19)32)6-11-34-22(33)31-9-7-30(8-10-31)21-28-14-18(15-29-21)17-4-2-1-3-5-17/h12-15,17H,1-11H2,(H,27,32)
InChIKeyDNXOTLQOQAEXCK-UHFFFAOYSA-N
XLogP3.73
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate (CID 167442957) is 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate is O=C(OCCc1c[nH]c(=O)c(C(F)(F)F)c1)N1CCN(c2ncc(C3CCCCC3)cn2)CC1.
What is the InChIKey of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is DNXOTLQOQAEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c24-23(25,26)19-12-16(13-27-20(19)32)6-11-34-22(33)31-9-7-30(8-10-31)21-28-14-18(15-29-21)17-4-2-1-3-5-17/h12-15,17H,1-11H2,(H,27,32).
What are the key properties of 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate?
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl 4-(5-cyclohexylpyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 167442957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).