1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C12H22F3N3O2 — CID 91650241

IUPAC1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESC[C@@H](CO)NC(=O)NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-9(7-19)17-11(20)16-6-10-2-4-18(5-3-10)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyUMEIFKVRXODKSJ-VIFPVBQESA-N
MW297.32 g/mol
LogP0.94
Rot. Bonds5

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

1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 91650241) has the molecular formula C12H22F3N3O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID91650241
Molecular FormulaC12H22F3N3O2
Molecular Weight297.32 g/mol
Exact Mass297.17
IUPAC Name1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESC[C@@H](CO)NC(=O)NCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O2/c1-9(7-19)17-11(20)16-6-10-2-4-18(5-3-10)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyUMEIFKVRXODKSJ-VIFPVBQESA-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

Analyze 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

3-Cyclopropyl-1-[[1-(2-hydroxypropyl)piperidin-4-yl]methyl]-1-methylurea
CID 75421109
1-[2-Hydroxy-3-(4-methylpiperidin-1-yl)propyl]-3-(2,2,2-trifluoroethyl)urea
CID 53616052
1-(2-Hydroxyethyl)-3-[[1-(3-methylbutyl)piperidin-4-yl]methyl]urea
CID 71860781
1-[3-(Hydroxymethyl)pentan-3-yl]-3-[2-(2-methylpiperidin-1-yl)ethyl]urea
CID 72131926
1-(4,4-difluorocyclohexyl)-3-[(2S)-1-hydroxy-4-methylpentan-2-yl]urea
CID 124286887
(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
2,2,2-trifluoro-N-[2-hydroxy-2-(1-propan-2-ylpiperidin-4-yl)ethyl]acetamide
CID 138612298
(3R,4R,5S)-3-(difluoromethyl)-5-hydroxy-4-methyl-N-propylpiperidine-1-carboxamide
CID 139513575
3-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carboxamide
CID 146329211
(3S,4S)-3-fluoro-N-(2-hydroxyethyl)-4-methylpiperidine-1-carboxamide
CID 156329453

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 91650241) is 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is C[C@@H](CO)NC(=O)NCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is UMEIFKVRXODKSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22F3N3O2/c1-9(7-19)17-11(20)16-6-10-2-4-18(5-3-10)8-12(13,14)15/h9-10,19H,2-8H2,1H3,(H2,16,17,20)/t9-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-[(2S)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]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)-1-hydroxypropan-2-yl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 91650241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).