1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea

C13H15F4N3O — CID 99601286

IUPAC1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1ccc(F)cn1)N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H15F4N3O/c14-9-4-5-11(18-7-9)20-12(21)19-10-3-1-2-8(6-10)13(15,16)17/h4-5,7-8,10H,1-3,6H2,(H2,18,19,20,21)/t8-,10-/m0/s1
InChIKeyKWIXELCGBLSGDD-WPRPVWTQSA-N
MW305.27 g/mol
LogP3.46
Rot. Bonds2

About 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea

1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 99601286) has the molecular formula C13H15F4N3O and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID99601286
Molecular FormulaC13H15F4N3O
Molecular Weight305.27 g/mol
Exact Mass305.12
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1ccc(F)cn1)N[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C13H15F4N3O/c14-9-4-5-11(18-7-9)20-12(21)19-10-3-1-2-8(6-10)13(15,16)17/h4-5,7-8,10H,1-3,6H2,(H2,18,19,20,21)/t8-,10-/m0/s1
InChIKeyKWIXELCGBLSGDD-WPRPVWTQSA-N
XLogP3.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534093
2-(4-fluorophenyl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 47021134
1-(5-fluoro-2-pyridinyl)-3-[(2S,4S)-2-phenyloxan-4-yl]urea
CID 99601199
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 110893358
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298
1-[6-(methoxymethyl)pyrimidin-4-yl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 97159362
N-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115281171
N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]pyridine-4-carboxamide
CID 764833
1-(5-fluoro-2-pyridinyl)-3-[(2R,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129477020
1-(5-fluoro-2-pyridinyl)-3-[(2S,4R)-2-(3-methylimidazol-4-yl)oxan-4-yl]urea
CID 129477022
1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 95163272
4-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702556

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea (CID 99601286) is 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1ccc(F)cn1)N[C@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is KWIXELCGBLSGDD-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H15F4N3O/c14-9-4-5-11(18-7-9)20-12(21)19-10-3-1-2-8(6-10)13(15,16)17/h4-5,7-8,10H,1-3,6H2,(H2,18,19,20,21)/t8-,10-/m0/s1.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea?
1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 305.27 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 99601286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).