1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea

C17H15ClFN3O2 — CID 111116794

IUPAC1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
SMILESCC(NC(=O)Nc1ccc(C#N)c(Cl)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H15ClFN3O2/c1-10(16(23)11-2-5-13(19)6-3-11)21-17(24)22-14-7-4-12(9-20)15(18)8-14/h2-8,10,16,23H,1H3,(H2,21,22,24)
InChIKeyPMVVMZYXNDQYFE-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.59
Rot. Bonds4

About 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea

1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea (PubChem CID 111116794) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
PubChem CID111116794
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
SMILESCC(NC(=O)Nc1ccc(C#N)c(Cl)c1)C(O)c1ccc(F)cc1
InChIInChI=1S/C17H15ClFN3O2/c1-10(16(23)11-2-5-13(19)6-3-11)21-17(24)22-14-7-4-12(9-20)15(18)8-14/h2-8,10,16,23H,1H3,(H2,21,22,24)
InChIKeyPMVVMZYXNDQYFE-UHFFFAOYSA-N
XLogP3.59
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116733
1-(4-chloro-2-fluorophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116756
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116864
1-(3-chloro-4-cyanophenyl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 94775392
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
1-(2,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116714
2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
CID 106590860
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(1S)-1-(2,4-difluorophenyl)ethyl]azanium
CID 9368769
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea (CID 111116794) is 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea is CC(NC(=O)Nc1ccc(C#N)c(Cl)c1)C(O)c1ccc(F)cc1.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The InChIKey is PMVVMZYXNDQYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-10(16(23)11-2-5-13(19)6-3-11)21-17(24)22-14-7-4-12(9-20)15(18)8-14/h2-8,10,16,23H,1H3,(H2,21,22,24).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea has a molecular weight of 347.78 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 111116794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).