1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea

C18H18FN3O2 — CID 111926804

IUPAC1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCC(CCO)c1ccccc1
InChIInChI=1S/C18H18FN3O2/c19-16-6-7-17(15(10-16)11-20)22-18(24)21-12-14(8-9-23)13-4-2-1-3-5-13/h1-7,10,14,23H,8-9,12H2,(H2,21,22,24)
InChIKeyLOTUTLBUEAEJRA-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.99
Rot. Bonds6

About 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea

1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea (PubChem CID 111926804) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
PubChem CID111926804
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
SMILESN#Cc1cc(F)ccc1NC(=O)NCC(CCO)c1ccccc1
InChIInChI=1S/C18H18FN3O2/c19-16-6-7-17(15(10-16)11-20)22-18(24)21-12-14(8-9-23)13-4-2-1-3-5-13/h1-7,10,14,23H,8-9,12H2,(H2,21,22,24)
InChIKeyLOTUTLBUEAEJRA-UHFFFAOYSA-N
XLogP2.99
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-difluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452641
1-(4-fluoro-2-methoxyphenyl)-3-(4-hydroxy-2-phenylbutyl)urea
CID 111453003
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
1-(2-cyano-4-fluorophenyl)-3-[2-(N-methylanilino)propyl]urea
CID 78896423
1-(2,4-difluorophenyl)-3-(2-phenylbutyl)urea
CID 46647394
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
1-[4-(cyanomethyl)phenyl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111452903
1-(2-cyano-4-fluorophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
CID 78839937

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea (CID 111926804) is 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea is N#Cc1cc(F)ccc1NC(=O)NCC(CCO)c1ccccc1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
The InChIKey is LOTUTLBUEAEJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c19-16-6-7-17(15(10-16)11-20)22-18(24)21-12-14(8-9-23)13-4-2-1-3-5-13/h1-7,10,14,23H,8-9,12H2,(H2,21,22,24).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea?
1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea has a molecular weight of 327.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-(4-hydroxy-2-phenylbutyl)urea is sourced from PubChem (CID 111926804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).