1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea

C17H16FN3O2 — CID 95980553

IUPAC1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESN#Cc1cc(NC(=O)N[C@@H](CO)Cc2ccccc2)ccc1F
InChIInChI=1S/C17H16FN3O2/c18-16-7-6-14(9-13(16)10-19)20-17(23)21-15(11-22)8-12-4-2-1-3-5-12/h1-7,9,15,22H,8,11H2,(H2,20,21,23)/t15-/m1/s1
InChIKeyJWMJGVKJFVQVGZ-OAHLLOKOSA-N
MW313.33 g/mol
LogP2.42
Rot. Bonds5

About 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea

1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea (PubChem CID 95980553) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
PubChem CID95980553
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Name1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
SMILESN#Cc1cc(NC(=O)N[C@@H](CO)Cc2ccccc2)ccc1F
InChIInChI=1S/C17H16FN3O2/c18-16-7-6-14(9-13(16)10-19)20-17(23)21-15(11-22)8-12-4-2-1-3-5-12/h1-7,9,15,22H,8,11H2,(H2,20,21,23)/t15-/m1/s1
InChIKeyJWMJGVKJFVQVGZ-OAHLLOKOSA-N
XLogP2.42
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99825876
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
2-anilino-N-(3-cyano-4-fluorophenyl)acetamide
CID 62316865
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-pyridin-4-ylphenyl)urea
CID 70681396
1-(4-acetyl-3-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 97063566
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
1-(4-acetyl-3-chlorophenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99703684
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(1H-indazol-5-yl)urea
CID 70689793
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(2,4,5-trifluorophenyl)acetamide
CID 99780548
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea (CID 95980553) is 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea is N#Cc1cc(NC(=O)N[C@@H](CO)Cc2ccccc2)ccc1F.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
The InChIKey is JWMJGVKJFVQVGZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16FN3O2/c18-16-7-6-14(9-13(16)10-19)20-17(23)21-15(11-22)8-12-4-2-1-3-5-12/h1-7,9,15,22H,8,11H2,(H2,20,21,23)/t15-/m1/s1.
What are the key properties of 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea?
1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea has a molecular weight of 313.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 95980553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).