1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea

C26H27FN4O — CID 10113523

IUPAC1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea
SMILESCN(C)CCC(CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H27FN4O/c1-31(2)14-13-23(18-29-26(32)30-25-8-4-7-24(27)16-25)21-11-9-20(10-12-21)22-6-3-5-19(15-22)17-28/h3-12,15-16,23H,13-14,18H2,1-2H3,(H2,29,30,32)
InChIKeyPNDYGSWXVABTES-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.22
Rot. Bonds8

About 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea

1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea (PubChem CID 10113523) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea
PubChem CID10113523
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea
SMILESCN(C)CCC(CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C26H27FN4O/c1-31(2)14-13-23(18-29-26(32)30-25-8-4-7-24(27)16-25)21-11-9-20(10-12-21)22-6-3-5-19(15-22)17-28/h3-12,15-16,23H,13-14,18H2,1-2H3,(H2,29,30,32)
InChIKeyPNDYGSWXVABTES-UHFFFAOYSA-N
XLogP5.22
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CL 277082
CID 125893
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,5-difluorophenyl)urea
CID 10114686
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3,4-difluorophenyl)urea
CID 10204151
1-(3-Chloro-4-fluorophenyl)-3-(2-(3''-cyanobiphenyl-4-yl)-4-(dimethylamino)butyl)urea
CID 10226765
1-(4-Fluorophenyl)-3-(4-phenylbutyl)urea
CID 24818667
1-(3,3-Diphenyl-allyl)-3-m-tolyl-urea
CID 44265928
Urea, N-[(2,5-dimethylphenyl)methyl]-N'-phenyl-
CID 2337854
N-(4-fluorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 3412464
4-Benzyl-1-[3-(3-cyanophenylaminocarbonylamino)prop-1-yl]piperidine
CID 9842640
1-(3-Benzylamino-2-phenyl-propyl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10094955
1-[2-[4-(3-Cyanophenyl)phenyl]-4-(methylamino)butyl]-3-(3,5-dichlorophenyl)urea
CID 10115919
1-(3''-Cyano-biphenyl-4-yl)-1-(2-dimethylamino-ethyl)-3-(3-fluoro-4-trifluoromethyl-phenyl)-urea
CID 10140070

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea (CID 10113523) is 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea is CN(C)CCC(CNC(=O)Nc1cccc(F)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea?
The InChIKey is PNDYGSWXVABTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-31(2)14-13-23(18-29-26(32)30-25-8-4-7-24(27)16-25)21-11-9-20(10-12-21)22-6-3-5-19(15-22)17-28/h3-12,15-16,23H,13-14,18H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea?
1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea has a molecular weight of 430.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-cyanophenyl)phenyl]-4-(dimethylamino)butyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 10113523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).