1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea

C12H22F3N3O2 — CID 95187326

IUPAC1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1CCN(C[C@@H](O)CNC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-9-2-4-18(5-3-9)7-10(19)6-16-11(20)17-8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)/t10-/m0/s1
InChIKeySMYIFVXSWCWXLQ-JTQLQIEISA-N
MW297.32 g/mol
LogP0.94
Rot. Bonds5

About 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea

1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 95187326) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID95187326
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1CCN(C[C@@H](O)CNC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-9-2-4-18(5-3-9)7-10(19)6-16-11(20)17-8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)/t10-/m0/s1
InChIKeySMYIFVXSWCWXLQ-JTQLQIEISA-N
XLogP0.94
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea (CID 95187326) is 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea is CC1CCN(C[C@@H](O)CNC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SMYIFVXSWCWXLQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-9-2-4-18(5-3-9)7-10(19)6-16-11(20)17-8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 297.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 95187326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).