1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H16Cl2F3N3O — CID 4260200

IUPAC1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16Cl2F3N3O/c1-13-9-18(19(12-29)14-5-7-16(24)8-6-14)20(25)11-21(13)31-22(32)30-17-4-2-3-15(10-17)23(26,27)28/h2-11,19H,1H3,(H2,30,31,32)
InChIKeyXKYJHCUUTXDTEU-UHFFFAOYSA-N
MW478.30 g/mol
LogP7.62
Rot. Bonds4

About 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4260200) has the molecular formula C23H16Cl2F3N3O and a molecular weight of 478.30 g/mol. Its IUPAC name is 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4260200
Molecular FormulaC23H16Cl2F3N3O
Molecular Weight478.30 g/mol
Exact Mass477.06
IUPAC Name1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16Cl2F3N3O/c1-13-9-18(19(12-29)14-5-7-16(24)8-6-14)20(25)11-21(13)31-22(32)30-17-4-2-3-15(10-17)23(26,27)28/h2-11,19H,1H3,(H2,30,31,32)
InChIKeyXKYJHCUUTXDTEU-UHFFFAOYSA-N
XLogP7.62
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.30
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-methylbenzamide
CID 4122185
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-phenylthiourea
CID 4225828
3-chloro-N-[5-chloro-4-[(R)-(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]propanamide
CID 94830986
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 17257531
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-[5-[(4-chlorophenyl)sulfamoyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 34064102
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
5-bromo-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-hydroxybenzamide
CID 163300787
2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-4,6-diiodophenolate
CID 53338167
N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-2-propylsulfonylbenzamide
CID 17224971
N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483197
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 4260200) is 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XKYJHCUUTXDTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O/c1-13-9-18(19(12-29)14-5-7-16(24)8-6-14)20(25)11-21(13)31-22(32)30-17-4-2-3-15(10-17)23(26,27)28/h2-11,19H,1H3,(H2,30,31,32).
What are the key properties of 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 478.30 g/mol, XLogP of 7.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4260200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).