1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea

C16H15FN4O — CID 124842395

IUPAC1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccc(C#N)cc1)c1ccncc1F
InChIInChI=1S/C16H15FN4O/c1-11(14-6-7-19-10-15(14)17)21-16(22)20-9-13-4-2-12(8-18)3-5-13/h2-7,10-11H,9H2,1H3,(H2,20,21,22)/t11-/m1/s1
InChIKeyCBSZOTLWEZLOLM-LLVKDONJSA-N
MW298.32 g/mol
LogP2.65
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea

1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea (PubChem CID 124842395) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea
PubChem CID124842395
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea
SMILESC[C@@H](NC(=O)NCc1ccc(C#N)cc1)c1ccncc1F
InChIInChI=1S/C16H15FN4O/c1-11(14-6-7-19-10-15(14)17)21-16(22)20-9-13-4-2-12(8-18)3-5-13/h2-7,10-11H,9H2,1H3,(H2,20,21,22)/t11-/m1/s1
InChIKeyCBSZOTLWEZLOLM-LLVKDONJSA-N
XLogP2.65
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
1-[1-(4-cyanophenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994750
4-[[1-(3-ethyl-4-pyridinyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122008910
1-[1-(4-cyanophenyl)ethyl]-3-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]urea
CID 47768484
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
3-amino-N-[(4-cyanophenyl)methyl]pyridine-4-carboxamide
CID 105069753
N-[(4-cyanophenyl)methyl]pyrazine-2-carboxamide
CID 110471356
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 51927382
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
1-[(4-cyanophenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]urea
CID 56823468
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95307063
1-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014443

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea (CID 124842395) is 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea is C[C@@H](NC(=O)NCc1ccc(C#N)cc1)c1ccncc1F.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea?
The InChIKey is CBSZOTLWEZLOLM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-11(14-6-7-19-10-15(14)17)21-16(22)20-9-13-4-2-12(8-18)3-5-13/h2-7,10-11H,9H2,1H3,(H2,20,21,22)/t11-/m1/s1.
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea?
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea has a molecular weight of 298.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-fluoro-4-pyridinyl)ethyl]urea is sourced from PubChem (CID 124842395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).