1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C14H18F3N3O3 — CID 111474049

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCC1CCCC(O)C1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)9-5-11(12(22)18-7-9)20-13(23)19-6-8-2-1-3-10(21)4-8/h5,7-8,10,21H,1-4,6H2,(H,18,22)(H2,19,20,23)
InChIKeyCHIFMBKKTADMBO-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.07
Rot. Bonds3

About 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 111474049) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID111474049
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESO=C(NCC1CCCC(O)C1)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)9-5-11(12(22)18-7-9)20-13(23)19-6-8-2-1-3-10(21)4-8/h5,7-8,10,21H,1-4,6H2,(H,18,22)(H2,19,20,23)
InChIKeyCHIFMBKKTADMBO-UHFFFAOYSA-N
XLogP2.07
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 111474049) is 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is O=C(NCC1CCCC(O)C1)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is CHIFMBKKTADMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)9-5-11(12(22)18-7-9)20-13(23)19-6-8-2-1-3-10(21)4-8/h5,7-8,10,21H,1-4,6H2,(H,18,22)(H2,19,20,23).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 333.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 111474049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).