3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea

C23H23FN2O3 — CID 10949261

IUPAC3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H23FN2O3/c1-16(22(27)17-6-4-3-5-7-17)26(2)23(28)25-19-10-14-21(15-11-19)29-20-12-8-18(24)9-13-20/h3-16,22,27H,1-2H3,(H,25,28)/t16-,22-/m1/s1
InChIKeyDBLBDWUSWKPFKP-OPAMFIHVSA-N
MW394.45 g/mol
LogP5.20
Rot. Bonds6

About 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea

3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea (PubChem CID 10949261) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
PubChem CID10949261
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H23FN2O3/c1-16(22(27)17-6-4-3-5-7-17)26(2)23(28)25-19-10-14-21(15-11-19)29-20-12-8-18(24)9-13-20/h3-16,22,27H,1-2H3,(H,25,28)/t16-,22-/m1/s1
InChIKeyDBLBDWUSWKPFKP-OPAMFIHVSA-N
XLogP5.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-hydroxy-1-phenylpropan-2-yl)-1,3-dimethylurea
CID 23264849
3-dibenzofuran-2-yl-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 10959710
(3R)-3-(4-fluorophenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11370953
3-[1-(4-fluorophenyl)ethyl-methylamino]-N-(4-phenoxyphenyl)azetidine-1-carboxamide
CID 91117988
(2R,3R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-(4-methoxyanilino)-N,2-dimethylpentanamide
CID 10949017
1-[1-(4-fluorophenyl)propyl]-1-methyl-3-phenylurea
CID 54774133
N-(4-fluorophenyl)-2-phenylpropanamide
CID 2940269
methyl (3R,4R)-4-(4-fluorophenyl)-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-3-[(4-methoxyphenoxy)methyl]-5-oxopentanoate
CID 11477972
3-(4-fluorophenyl)-1-[(2R)-2-hydroxypropyl]-1-methylurea
CID 27209701
(2R,3S)-2,3-dihydroxy-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 11087415
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
N-(1-hydroxy-1-phenylpropan-2-yl)-2-methoxy-N-methylbenzamide
CID 54856631

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
The IUPAC name of 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea (CID 10949261) is 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea is C[C@H]([C@@H](O)c1ccccc1)N(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
The InChIKey is DBLBDWUSWKPFKP-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-16(22(27)17-6-4-3-5-7-17)26(2)23(28)25-19-10-14-21(15-11-19)29-20-12-8-18(24)9-13-20/h3-16,22,27H,1-2H3,(H,25,28)/t16-,22-/m1/s1.
What are the key properties of 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea?
3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea has a molecular weight of 394.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenoxy)phenyl]-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea is sourced from PubChem (CID 10949261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).