1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C15H26F3N3O2 — CID 91650125

IUPAC1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCOCC1)NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c16-15(17,18)11-21-5-1-12(2-6-21)9-19-14(22)20-10-13-3-7-23-8-4-13/h12-13H,1-11H2,(H2,19,20,22)
InChIKeyKTHPBZVHJSFSMO-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.99
Rot. Bonds5

About 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 91650125) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID91650125
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Name1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCOCC1)NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c16-15(17,18)11-21-5-1-12(2-6-21)9-19-14(22)20-10-13-3-7-23-8-4-13/h12-13H,1-11H2,(H2,19,20,22)
InChIKeyKTHPBZVHJSFSMO-UHFFFAOYSA-N
XLogP1.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylpropyl)urea
CID 75438279
1-Methyl-1-(oxan-4-ylmethyl)-3-(3-piperidin-1-ylbutyl)urea
CID 75455000
N-ethyl-4-(methoxymethyl)piperidine-1-carboxamide
CID 71782916
4,4-difluoro-N-(tetrahydro-2H-pyran-4-yl)piperidine-1-carboxamide
CID 121184665
3-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboxamide
CID 71862963
1-[1-(Oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea
CID 71917534
N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]morpholine-4-carboxamide
CID 71978853
4-(hydroxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]piperidine-1-carboxamide
CID 91650238
3-methoxy-4-methyl-N-(5,5,5-trifluoropentyl)piperidine-1-carboxamide
CID 91661986
N-(tetrahydro-2H-pyran-4-yl)-2-(trifluoromethyl)piperidine-1-carboxamide
CID 92092632
1-[(1S)-1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97086261
1-[(1R)-1-(oxan-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)urea
CID 97086262

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 91650125) is 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is O=C(NCC1CCOCC1)NCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is KTHPBZVHJSFSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c16-15(17,18)11-21-5-1-12(2-6-21)9-19-14(22)20-10-13-3-7-23-8-4-13/h12-13H,1-11H2,(H2,19,20,22).
What are the key properties of 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 337.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 91650125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).