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

C14H26F3N3O2 — CID 111751252

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

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

1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (PubChem CID 111751252) has the molecular formula C14H26F3N3O2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
PubChem CID111751252
Molecular FormulaC14H26F3N3O2
Molecular Weight325.38 g/mol
Exact Mass325.20
IUPAC Name1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea
SMILESCC(O)CCNC(=O)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H26F3N3O2/c1-11(21)2-6-18-13(22)19-7-3-12-4-8-20(9-5-12)10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,22)
InChIKeySSYKLXPWNDIVHH-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The IUPAC name of 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea (CID 111751252) is 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The canonical SMILES for 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is CC(O)CCNC(=O)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
The InChIKey is SSYKLXPWNDIVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O2/c1-11(21)2-6-18-13(22)19-7-3-12-4-8-20(9-5-12)10-14(15,16)17/h11-12,21H,2-10H2,1H3,(H2,18,19,22).
What are the key properties of 1-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea?
1-(3-hydroxybutyl)-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-(3-hydroxybutyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]urea is sourced from PubChem (CID 111751252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).