1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea

C17H23FN4O — CID 95317337

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
SMILESC[C@@H]1CCCCN1CCNC(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C17H23FN4O/c1-13-4-2-3-8-22(13)9-7-20-17(23)21-12-15-6-5-14(11-19)10-16(15)18/h5-6,10,13H,2-4,7-9,12H2,1H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyRZPNNFZLVJLIMM-CYBMUJFWSA-N
MW318.40 g/mol
LogP2.37
Rot. Bonds5

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea

1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea (PubChem CID 95317337) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
PubChem CID95317337
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
SMILESC[C@@H]1CCCCN1CCNC(=O)NCc1ccc(C#N)cc1F
InChIInChI=1S/C17H23FN4O/c1-13-4-2-3-8-22(13)9-7-20-17(23)21-12-15-6-5-14(11-19)10-16(15)18/h5-6,10,13H,2-4,7-9,12H2,1H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyRZPNNFZLVJLIMM-CYBMUJFWSA-N
XLogP2.37
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111767263
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
3-chloro-4-[[3-(2-methylpiperidin-1-yl)propylamino]methyl]benzonitrile
CID 102663857
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
4-cyano-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472553
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549
methyl 4-[[2-[(2R)-2-methylpiperidin-1-yl]ethylcarbamoylamino]methyl]benzoate
CID 51957643
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea (CID 95317337) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea is C[C@@H]1CCCCN1CCNC(=O)NCc1ccc(C#N)cc1F.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea?
The InChIKey is RZPNNFZLVJLIMM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-13-4-2-3-8-22(13)9-7-20-17(23)21-12-15-6-5-14(11-19)10-16(15)18/h5-6,10,13H,2-4,7-9,12H2,1H3,(H2,20,21,23)/t13-/m1/s1.
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea has a molecular weight of 318.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea is sourced from PubChem (CID 95317337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).