3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea

C19H24FN3O2 — CID 97221555

IUPAC3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESN#Cc1ccc(CNC(=O)N(C[C@@H]2CCCO2)C2CCCC2)c(F)c1
InChIInChI=1S/C19H24FN3O2/c20-18-10-14(11-21)7-8-15(18)12-22-19(24)23(16-4-1-2-5-16)13-17-6-3-9-25-17/h7-8,10,16-17H,1-6,9,12-13H2,(H,22,24)/t17-/m0/s1
InChIKeyIKUXTAXBGOIWIH-KRWDZBQOSA-N
MW345.42 g/mol
LogP3.33
Rot. Bonds5

About 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea

3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 97221555) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID97221555
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESN#Cc1ccc(CNC(=O)N(C[C@@H]2CCCO2)C2CCCC2)c(F)c1
InChIInChI=1S/C19H24FN3O2/c20-18-10-14(11-21)7-8-15(18)12-22-19(24)23(16-4-1-2-5-16)13-17-6-3-9-25-17/h7-8,10,16-17H,1-6,9,12-13H2,(H,22,24)/t17-/m0/s1
InChIKeyIKUXTAXBGOIWIH-KRWDZBQOSA-N
XLogP3.33
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(oxolan-2-ylmethylamino)methyl]benzonitrile
CID 43199304
methyl 3-[(4-cyano-2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 96549673
N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
CID 63359347
3-fluoro-4-[methyl(oxolan-2-ylmethyl)amino]benzonitrile
CID 61435760
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382
N'-cyclopentyl-N-(2-fluorophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 99588187

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 97221555) is 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea is N#Cc1ccc(CNC(=O)N(C[C@@H]2CCCO2)C2CCCC2)c(F)c1.
What is the InChIKey of 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is IKUXTAXBGOIWIH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24FN3O2/c20-18-10-14(11-21)7-8-15(18)12-22-19(24)23(16-4-1-2-5-16)13-17-6-3-9-25-17/h7-8,10,16-17H,1-6,9,12-13H2,(H,22,24)/t17-/m0/s1.
What are the key properties of 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea?
3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 345.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-fluorophenyl)methyl]-1-cyclopentyl-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 97221555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).