1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C27H28ClF3N2O3 — CID 162652683

IUPAC1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28ClF3N2O3/c1-35-21-11-6-18(7-12-21)23(19-8-13-22(36-2)14-9-19)5-3-4-16-32-26(34)33-20-10-15-25(28)24(17-20)27(29,30)31/h6-15,17,23H,3-5,16H2,1-2H3,(H2,32,33,34)
InChIKeyCJMSZKICDUOYJP-UHFFFAOYSA-N
MW520.98 g/mol
LogP7.50
Rot. Bonds10

About 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 162652683) has the molecular formula C27H28ClF3N2O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID162652683
Molecular FormulaC27H28ClF3N2O3
Molecular Weight520.98 g/mol
Exact Mass520.17
IUPAC Name1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H28ClF3N2O3/c1-35-21-11-6-18(7-12-21)23(19-8-13-22(36-2)14-9-19)5-3-4-16-32-26(34)33-20-10-15-25(28)24(17-20)27(29,30)31/h6-15,17,23H,3-5,16H2,1-2H3,(H2,32,33,34)
InChIKeyCJMSZKICDUOYJP-UHFFFAOYSA-N
XLogP7.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

AG-26
CID 727787
3-(4-chlorophenyl)-1-{3-[(1E)-2-(4-methoxyphenyl)ethenyl]phenyl}urea
CID 138393289
1-(4-chlorophenyl)-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122582941
1-(4-chlorophenyl)-3-[(3S,4S)-4-(4-methoxyphenyl)-2-oxopiperidin-3-yl]urea
CID 135251225
US10265310, Example 23
CID 145866708
1-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 727786
1-[4-(Cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 10210351
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(7-methoxynaphthalen-1-yl)urea
CID 54585485
trans-1-(4-Chloro-3-trifluoromethyl-phenyl)-3-[4-(4-cyano-phenoxy)-cyclohexyl]-urea
CID 72721951
1-(4-Chlorophenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108868700
1-(4-Chlorophenyl)-3-[1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]urea
CID 124092515
1-(4-Chlorophenyl)-3-[3-(3-methoxyphenyl)phenyl]urea
CID 135376155

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 162652683) is 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is COc1ccc(C(CCCCNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CJMSZKICDUOYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3/c1-35-21-11-6-18(7-12-21)23(19-8-13-22(36-2)14-9-19)5-3-4-16-32-26(34)33-20-10-15-25(28)24(17-20)27(29,30)31/h6-15,17,23H,3-5,16H2,1-2H3,(H2,32,33,34).
What are the key properties of 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 520.98 g/mol, XLogP of 7.50, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,5-bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162652683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).