1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea

C18H27F3N6O — CID 2810981

IUPAC1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)NC1CCCCC1
InChIInChI=1S/C18H27F3N6O/c19-18(20,21)15-6-7-22-16(25-15)27-12-10-26(11-13-27)9-8-23-17(28)24-14-4-2-1-3-5-14/h6-7,14H,1-5,8-13H2,(H2,23,24,28)
InChIKeyJXCXJROXLFHFBV-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.25
Rot. Bonds5

About 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea

1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea (PubChem CID 2810981) has the molecular formula C18H27F3N6O and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
PubChem CID2810981
Molecular FormulaC18H27F3N6O
Molecular Weight400.45 g/mol
Exact Mass400.22
IUPAC Name1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)NC1CCCCC1
InChIInChI=1S/C18H27F3N6O/c19-18(20,21)15-6-7-22-16(25-15)27-12-10-26(11-13-27)9-8-23-17(28)24-14-4-2-1-3-5-14/h6-7,14H,1-5,8-13H2,(H2,23,24,28)
InChIKeyJXCXJROXLFHFBV-UHFFFAOYSA-N
XLogP2.25
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea (CID 2810981) is 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea is O=C(NCCN1CCN(c2nccc(C(F)(F)F)n2)CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?
The InChIKey is JXCXJROXLFHFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6O/c19-18(20,21)15-6-7-22-16(25-15)27-12-10-26(11-13-27)9-8-23-17(28)24-14-4-2-1-3-5-14/h6-7,14H,1-5,8-13H2,(H2,23,24,28).
What are the key properties of 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea?
1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea has a molecular weight of 400.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea is sourced from PubChem (CID 2810981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).