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

C12H22F3N3O2 — CID 53616052

IUPAC1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1CCN(CC1)CC(CNC(=O)NCC(F)(F)F)O
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)
InChIKeySMYIFVXSWCWXLQ-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.20
Rot. Bonds5

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

1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 53616052) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID53616052
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC1CCN(CC1)CC(CNC(=O)NCC(F)(F)F)O
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)
InChIKeySMYIFVXSWCWXLQ-UHFFFAOYSA-N
XLogP1.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity305

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-Cyclopropyl-1-[[1-(2-hydroxypropyl)piperidin-4-yl]methyl]-1-methylurea
CID 75421109
1-(2-Hydroxyethyl)-3-[[1-(3-methylbutyl)piperidin-4-yl]methyl]urea
CID 71860781
1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
CID 91650241
(3S,4R,5R)-3-(difluoromethyl)-4,5-dihydroxy-N-propylpiperidine-1-carboxamide
CID 51356760
(3S,4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide
CID 51357033
N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide
CID 75631617
2,2,2-trifluoro-N-[2-hydroxy-2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 117855109
(5S)-N-butyl-3-(difluoromethyl)-5-hydroxypiperidine-1-carboxamide
CID 126716147
3-(difluoromethyl)-5-hydroxy-N-propylpiperidine-1-carboxamide
CID 126716201
N-butyl-3-(difluoromethyl)-5-hydroxypiperidine-1-carboxamide
CID 130283303
(4R,5R)-3-(difluoromethyl)-4,5-dihydroxy-N-propylpiperidine-1-carboxamide
CID 134386661
(4R,5R)-N-butyl-3-(difluoromethyl)-4,5-dihydroxypiperidine-1-carboxamide
CID 134386672

Frequently Asked Questions

What is the IUPAC name of 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea (CID 53616052) is 1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea is CC1CCN(CC1)CC(CNC(=O)NCC(F)(F)F)O.
What is the InChIKey of 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is SMYIFVXSWCWXLQ-UHFFFAOYSA-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).
What are the key properties of 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea?
1-[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 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 53616052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).