1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C14H24F3N3OS — CID 99788556

IUPAC1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)NC[C@H]1CCCS1
InChIInChI=1S/C14H24F3N3OS/c15-14(16,17)10-20-5-3-11(4-6-20)8-18-13(21)19-9-12-2-1-7-22-12/h11-12H,1-10H2,(H2,18,19,21)/t12-/m1/s1
InChIKeyQFMQTIXVJKZDKR-GFCCVEGCSA-N
MW339.43 g/mol
LogP2.46
Rot. Bonds5

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

1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 99788556) has the molecular formula C14H24F3N3OS and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID99788556
Molecular FormulaC14H24F3N3OS
Molecular Weight339.43 g/mol
Exact Mass339.16
IUPAC Name1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESO=C(NCC1CCN(CC(F)(F)F)CC1)NC[C@H]1CCCS1
InChIInChI=1S/C14H24F3N3OS/c15-14(16,17)10-20-5-3-11(4-6-20)8-18-13(21)19-9-12-2-1-7-22-12/h11-12H,1-10H2,(H2,18,19,21)/t12-/m1/s1
InChIKeyQFMQTIXVJKZDKR-GFCCVEGCSA-N
XLogP2.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 99788556) is 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is O=C(NCC1CCN(CC(F)(F)F)CC1)NC[C@H]1CCCS1.
What is the InChIKey of 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is QFMQTIXVJKZDKR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24F3N3OS/c15-14(16,17)10-20-5-3-11(4-6-20)8-18-13(21)19-9-12-2-1-7-22-12/h11-12H,1-10H2,(H2,18,19,21)/t12-/m1/s1.
What are the key properties of 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 339.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-thiolan-2-yl]methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 99788556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).