1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea

C26H27F9N2O2 — CID 58968698

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O)C1CCCCC1
InChIInChI=1S/C26H27F9N2O2/c1-39-22(16-5-3-2-4-6-16)21-8-7-18(24(27,28)29)11-17(21)14-37(23(36)38)13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35/h7-12,16,22H,2-6,13-14H2,1H3,(H2,36,38)
InChIKeyKTZUBYVAFLEACI-UHFFFAOYSA-N
MW570.50 g/mol
LogP8.09
Rot. Bonds7

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 58968698) has the molecular formula C26H27F9N2O2 and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID58968698
Molecular FormulaC26H27F9N2O2
Molecular Weight570.50 g/mol
Exact Mass570.19
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCOC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O)C1CCCCC1
InChIInChI=1S/C26H27F9N2O2/c1-39-22(16-5-3-2-4-6-16)21-8-7-18(24(27,28)29)11-17(21)14-37(23(36)38)13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35/h7-12,16,22H,2-6,13-14H2,1H3,(H2,36,38)
InChIKeyKTZUBYVAFLEACI-UHFFFAOYSA-N
XLogP8.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea (CID 58968698) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea is COC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)=O)C1CCCCC1.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is KTZUBYVAFLEACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F9N2O2/c1-39-22(16-5-3-2-4-6-16)21-8-7-18(24(27,28)29)11-17(21)14-37(23(36)38)13-15-9-19(25(30,31)32)12-20(10-15)26(33,34)35/h7-12,16,22H,2-6,13-14H2,1H3,(H2,36,38).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 570.50 g/mol, XLogP of 8.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 58968698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).