1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea

C21H23F3N2O4 — CID 130451194

IUPAC1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4/c1-28-16-10-12-18(13-11-16)29-17-6-2-14(3-7-17)25-20(27)26-15-4-8-19(9-5-15)30-21(22,23)24/h4-5,8-14,17H,2-3,6-7H2,1H3,(H2,25,26,27)
InChIKeyKBLOYTAOLCDZTH-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.11
Rot. Bonds6

About 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 130451194) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID130451194
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Name1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H23F3N2O4/c1-28-16-10-12-18(13-11-16)29-17-6-2-14(3-7-17)25-20(27)26-15-4-8-19(9-5-15)30-21(22,23)24/h4-5,8-14,17H,2-3,6-7H2,1H3,(H2,25,26,27)
InChIKeyKBLOYTAOLCDZTH-UHFFFAOYSA-N
XLogP5.11
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 130451194) is 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1ccc(OC2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KBLOYTAOLCDZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-28-16-10-12-18(13-11-16)29-17-6-2-14(3-7-17)25-20(27)26-15-4-8-19(9-5-15)30-21(22,23)24/h4-5,8-14,17H,2-3,6-7H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 424.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 130451194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).