1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea

C12H16F3N3O5 — CID 167956781

IUPAC1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea
SMILESO=C(NCC(O)(CO)CO)Nc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O5/c13-12(14,15)7-23-9-3-8(1-2-16-9)18-10(21)17-4-11(22,5-19)6-20/h1-3,19-20,22H,4-7H2,(H2,16,17,18,21)
InChIKeyKLNPXNPEWYCQAE-UHFFFAOYSA-N
MW339.27 g/mol
LogP-0.14
Rot. Bonds7

About 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea

1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea (PubChem CID 167956781) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea
PubChem CID167956781
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea
SMILESO=C(NCC(O)(CO)CO)Nc1ccnc(OCC(F)(F)F)c1
InChIInChI=1S/C12H16F3N3O5/c13-12(14,15)7-23-9-3-8(1-2-16-9)18-10(21)17-4-11(22,5-19)6-20/h1-3,19-20,22H,4-7H2,(H2,16,17,18,21)
InChIKeyKLNPXNPEWYCQAE-UHFFFAOYSA-N
XLogP-0.14
TPSA123.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea?
The IUPAC name of 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea (CID 167956781) is 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea?
The canonical SMILES for 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea is O=C(NCC(O)(CO)CO)Nc1ccnc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea?
The InChIKey is KLNPXNPEWYCQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c13-12(14,15)7-23-9-3-8(1-2-16-9)18-10(21)17-4-11(22,5-19)6-20/h1-3,19-20,22H,4-7H2,(H2,16,17,18,21).
What are the key properties of 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea?
1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea has a molecular weight of 339.27 g/mol, XLogP of -0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dihydroxy-2-(hydroxymethyl)propyl]-3-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]urea is sourced from PubChem (CID 167956781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).