1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea

C18H20FN3O — CID 95977808

IUPAC1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)N[C@@H](c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C18H20FN3O/c19-16-6-4-15(5-7-16)17(14-2-1-3-14)22-18(23)21-12-13-8-10-20-11-9-13/h4-11,14,17H,1-3,12H2,(H2,21,22,23)/t17-/m1/s1
InChIKeyIKKZCJQLSMMOIO-QGZVFWFLSA-N
MW313.38 g/mol
LogP3.56
Rot. Bonds5

About 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea

1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 95977808) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID95977808
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea
SMILESO=C(NCc1ccncc1)N[C@@H](c1ccc(F)cc1)C1CCC1
InChIInChI=1S/C18H20FN3O/c19-16-6-4-15(5-7-16)17(14-2-1-3-14)22-18(23)21-12-13-8-10-20-11-9-13/h4-11,14,17H,1-3,12H2,(H2,21,22,23)/t17-/m1/s1
InChIKeyIKKZCJQLSMMOIO-QGZVFWFLSA-N
XLogP3.56
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-cyclobutyl-1-(4-fluorophenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 95598748
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257535
1-[(S)-cyclopropyl(phenyl)methyl]-3-[(4-fluorophenyl)methyl]urea
CID 41257538
1-[cyclobutyl-(4-fluorophenyl)methyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438682
1-[cyclobutyl-(4-fluorophenyl)methyl]-3-(3-hydroxybutyl)urea
CID 111337411
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111109592
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(3-methylbutyl)urea
CID 86900807
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
1-tert-butyl-3-[cyclopentyl-(4-fluorophenyl)methyl]urea
CID 112840360
1-[cyclopropyl-(4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338532
1-(pyridin-4-ylmethyl)-3-[(3R)-pyrrolidin-3-yl]urea
CID 86276993
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 94666581

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea (CID 95977808) is 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea is O=C(NCc1ccncc1)N[C@@H](c1ccc(F)cc1)C1CCC1.
What is the InChIKey of 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is IKKZCJQLSMMOIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-16-6-4-15(5-7-16)17(14-2-1-3-14)22-18(23)21-12-13-8-10-20-11-9-13/h4-11,14,17H,1-3,12H2,(H2,21,22,23)/t17-/m1/s1.
What are the key properties of 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea?
1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 313.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-cyclobutyl-(4-fluorophenyl)methyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 95977808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).