1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea

C14H18FN3O2 — CID 111926800

IUPAC1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCC(C)CC(CO)NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3O2/c1-9(2)5-12(8-19)17-14(20)18-13-4-3-11(15)6-10(13)7-16/h3-4,6,9,12,19H,5,8H2,1-2H3,(H2,17,18,20)
InChIKeyHOHUUHGIHMYDAO-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.23
Rot. Bonds5

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

1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea (PubChem CID 111926800) has the molecular formula C14H18FN3O2 and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
PubChem CID111926800
Molecular FormulaC14H18FN3O2
Molecular Weight279.32 g/mol
Exact Mass279.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
SMILESCC(C)CC(CO)NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3O2/c1-9(2)5-12(8-19)17-14(20)18-13-4-3-11(15)6-10(13)7-16/h3-4,6,9,12,19H,5,8H2,1-2H3,(H2,17,18,20)
InChIKeyHOHUUHGIHMYDAO-UHFFFAOYSA-N
XLogP2.23
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
CID 78896128
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
CID 82015909
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
N-(2,4-difluorophenyl)-N'-(1-hydroxy-4-methylpentan-2-yl)oxamide
CID 111798025

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea (CID 111926800) is 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea is CC(C)CC(CO)NC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
The InChIKey is HOHUUHGIHMYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9(2)5-12(8-19)17-14(20)18-13-4-3-11(15)6-10(13)7-16/h3-4,6,9,12,19H,5,8H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea?
1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea has a molecular weight of 279.32 g/mol, XLogP of 2.23, 5 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-(1-hydroxy-4-methylpentan-2-yl)urea is sourced from PubChem (CID 111926800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).