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

C27H22ClF9N2O3 — CID 162664940

IUPAC1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCCC(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H22ClF9N2O3/c28-23-13-8-18(15-22(23)25(29,30)31)39-24(40)38-14-2-1-3-21(16-4-9-19(10-5-16)41-26(32,33)34)17-6-11-20(12-7-17)42-27(35,36)37/h4-13,15,21H,1-3,14H2,(H2,38,39,40)
InChIKeyOVBMHIHGYHTLDN-UHFFFAOYSA-N
MW628.92 g/mol
LogP9.28
Rot. Bonds10

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

1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 162664940) has the molecular formula C27H22ClF9N2O3 and a molecular weight of 628.92 g/mol. Its IUPAC name is 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID162664940
Molecular FormulaC27H22ClF9N2O3
Molecular Weight628.92 g/mol
Exact Mass628.12
IUPAC Name1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCCC(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C27H22ClF9N2O3/c28-23-13-8-18(15-22(23)25(29,30)31)39-24(40)38-14-2-1-3-21(16-4-9-19(10-5-16)41-26(32,33)34)17-6-11-20(12-7-17)42-27(35,36)37/h4-13,15,21H,1-3,14H2,(H2,38,39,40)
InChIKeyOVBMHIHGYHTLDN-UHFFFAOYSA-N
XLogP9.28
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.92
LogP ≤ 59.28
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-(Cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
CID 10210351
1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(7-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 54584539
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-[3-(3-methoxyphenyl)phenyl]urea
CID 135376155
1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-(4-chloro-3-nitrophenyl)urea
CID 146347131
1-[5,5-Bis(4-methoxyphenyl)pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 162652683
US10265310, Example 50
CID 134347526
US10265310, Example 5
CID 145866693

Frequently Asked Questions

What is the IUPAC name of 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 162664940) is 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is O=C(NCCCCC(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is OVBMHIHGYHTLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF9N2O3/c28-23-13-8-18(15-22(23)25(29,30)31)39-24(40)38-14-2-1-3-21(16-4-9-19(10-5-16)41-26(32,33)34)17-6-11-20(12-7-17)42-27(35,36)37/h4-13,15,21H,1-3,14H2,(H2,38,39,40).
What are the key properties of 1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[5,5-bis[4-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 628.92 g/mol, XLogP of 9.28, 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-(trifluoromethoxy)phenyl]pentyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162664940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).