3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea

C27H28ClFN4O — CID 59037402

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C27H28ClFN4O/c1-3-32(4-2)15-6-16-33(27(34)31-23-11-14-26(29)25(28)18-23)24-12-9-21(10-13-24)22-8-5-7-20(17-22)19-30/h5,7-14,17-18H,3-4,6,15-16H2,1-2H3,(H,31,34)
InChIKeyMSUFFCYDAQVZAR-UHFFFAOYSA-N
MW479.00 g/mol
LogP6.79
Rot. Bonds9

About 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea (PubChem CID 59037402) has the molecular formula C27H28ClFN4O and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
PubChem CID59037402
Molecular FormulaC27H28ClFN4O
Molecular Weight479.00 g/mol
Exact Mass478.19
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea
SMILESCCN(CC)CCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIInChI=1S/C27H28ClFN4O/c1-3-32(4-2)15-6-16-33(27(34)31-23-11-14-26(29)25(28)18-23)24-12-9-21(10-13-24)22-8-5-7-20(17-22)19-30/h5,7-14,17-18H,3-4,6,15-16H2,1-2H3,(H,31,34)
InChIKeyMSUFFCYDAQVZAR-UHFFFAOYSA-N
XLogP6.79
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(ethylamino)ethyl]urea
CID 59037273
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[2-(1-ethylpiperidin-4-yl)ethyl]urea
CID 59037289
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[4-(3-cyanophenyl)phenyl]-1-[2-(dimethylamino)ethyl]urea
CID 59037321
1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037384
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037300
1-[4-(3-cyanophenyl)phenyl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]-1-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 11260997
1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 142154702
N-[1-[2-[4-(3-cyanophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]piperidin-4-yl]acetamide
CID 59037368
1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
CID 63233699
1-[4-(3-cyanophenyl)phenyl]-1-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 59037234
1-(3-chloro-4-fluorophenyl)-3-[2-[4-(3-cyanophenyl)phenyl]-2-(1-methylpiperidin-4-yl)ethyl]urea
CID 20792865
1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea
CID 59037420

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea (CID 59037402) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea is CCN(CC)CCCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea?
The InChIKey is MSUFFCYDAQVZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O/c1-3-32(4-2)15-6-16-33(27(34)31-23-11-14-26(29)25(28)18-23)24-12-9-21(10-13-24)22-8-5-7-20(17-22)19-30/h5,7-14,17-18H,3-4,6,15-16H2,1-2H3,(H,31,34).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea has a molecular weight of 479.00 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)phenyl]-1-[3-(diethylamino)propyl]urea is sourced from PubChem (CID 59037402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).