1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H25F3N2O2 — CID 90624383

IUPAC1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H25F3N2O2/c1-27-19(15-6-12-5-13(8-15)9-16(19)7-12)11-24-18(26)25-17-4-2-3-14(10-17)20(21,22)23/h2-4,10,12-13,15-16H,5-9,11H2,1H3,(H2,24,25,26)
InChIKeyNCRXXXMYDODOMH-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.67
Rot. Bonds4

About 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90624383) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90624383
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H25F3N2O2/c1-27-19(15-6-12-5-13(8-15)9-16(19)7-12)11-24-18(26)25-17-4-2-3-14(10-17)20(21,22)23/h2-4,10,12-13,15-16H,5-9,11H2,1H3,(H2,24,25,26)
InChIKeyNCRXXXMYDODOMH-UHFFFAOYSA-N
XLogP4.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 90501203
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 115456909
1-[2-(2,6-dimethylphenoxy)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 112973376
1-(3-cyclopropyl-3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 71787561
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
1-[2-(4-methoxyphenyl)-2-methylpropyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 113213647
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 971869

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90624383) is 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is COC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NCRXXXMYDODOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-27-19(15-6-12-5-13(8-15)9-16(19)7-12)11-24-18(26)25-17-4-2-3-14(10-17)20(21,22)23/h2-4,10,12-13,15-16H,5-9,11H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 382.43 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-2-adamantyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90624383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).