1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea

C23H15F6N3O2 — CID 126674515

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H15F6N3O2/c1-13-2-5-17(11-20(13)34-19-6-3-14(12-30)4-7-19)31-21(33)32-18-9-15(22(24,25)26)8-16(10-18)23(27,28)29/h2-11H,1H3,(H2,31,32,33)
InChIKeyZCXZGWUKCBDBOF-UHFFFAOYSA-N
MW479.38 g/mol
LogP7.34
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea (PubChem CID 126674515) has the molecular formula C23H15F6N3O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
PubChem CID126674515
Molecular FormulaC23H15F6N3O2
Molecular Weight479.38 g/mol
Exact Mass479.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Oc1ccc(C#N)cc1
InChIInChI=1S/C23H15F6N3O2/c1-13-2-5-17(11-20(13)34-19-6-3-14(12-30)4-7-19)31-21(33)32-18-9-15(22(24,25)26)8-16(10-18)23(27,28)29/h2-11H,1H3,(H2,31,32,33)
InChIKeyZCXZGWUKCBDBOF-UHFFFAOYSA-N
XLogP7.34
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.38
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(3-cyanophenoxy)phenyl]urea
CID 91668273
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-chloro-3-[(6-cyano-3-pyridinyl)oxy]phenyl]urea
CID 126674705
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-methyl-3-(2-piperazin-1-ylethoxy)phenyl]urea
CID 57403402
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-cyano-3-fluorophenoxy)-4-methylphenyl]urea
CID 126674541
4-(5-tert-butyl-2-methylphenoxy)benzonitrile
CID 140898828
N-[2-(4-cyanophenoxy)-5-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 2797721
1-[4-chloro-3-(4-cyano-3-methylphenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674717
1-[3-(3-bromo-4-cyanophenoxy)-4-methylphenyl]-3-[3-(3-bromo-4-isocyanophenoxy)-4-methylphenyl]urea
CID 140898809
N'-[3,5-bis(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523144
methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821012
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881416
N-[4-(4-cyanophenoxy)-2-methylphenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 60578153

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea (CID 126674515) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Oc1ccc(C#N)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea?
The InChIKey is ZCXZGWUKCBDBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O2/c1-13-2-5-17(11-20(13)34-19-6-3-14(12-30)4-7-19)31-21(33)32-18-9-15(22(24,25)26)8-16(10-18)23(27,28)29/h2-11H,1H3,(H2,31,32,33).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea has a molecular weight of 479.38 g/mol, XLogP of 7.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-cyanophenoxy)-4-methylphenyl]urea is sourced from PubChem (CID 126674515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).