1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea

C14H26F3N3O2 — CID 111751253

IUPAC1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESCCC(CO)NC(=O)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O2/c1-2-12(9-21)19-13(22)18-6-3-11-4-7-20(8-5-11)10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,22)
InChIKeyXHYWWBWHBFFXKT-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.72
Rot. Bonds7

About 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea

1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (PubChem CID 111751253) has the molecular formula C14H26F3N3O2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
PubChem CID111751253
Molecular FormulaC14H26F3N3O2
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC Name1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESCCC(CO)NC(=O)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O2/c1-2-12(9-21)19-13(22)18-6-3-11-4-7-20(8-5-11)10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,22)
InChIKeyXHYWWBWHBFFXKT-UHFFFAOYSA-N
XLogP1.72
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]butanamide;dihydrochloride
CID 119898422
(2S,4S)-2-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-4-carboxamide
CID 120638355
4-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboxamide
CID 71978851
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
1-(2-cyclohexylethyl)-3-(1-hydroxypentan-3-yl)urea
CID 111454492
2-methyl-1-(2-methylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968459
2-pyrrolidin-2-yl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]acetamide
CID 119898449
N-ethyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 51077622
N,N-dimethyl-2-[[propylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
CID 110035908
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
1-butyl-3-(1-hydroxybutan-2-yl)urea
CID 43393019
2-[[butylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111968967

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (CID 111751253) is 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is CCC(CO)NC(=O)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The InChIKey is XHYWWBWHBFFXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O2/c1-2-12(9-21)19-13(22)18-6-3-11-4-7-20(8-5-11)10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,22).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea has a molecular weight of 325.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 111751253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).