1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

C15H20F3N3O2 — CID 125179623

IUPAC1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1CCOC[C@H](CNC(=O)Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C15H20F3N3O2/c1-21-6-7-23-10-11(9-21)8-19-14(22)20-13-5-3-2-4-12(13)15(16,17)18/h2-5,11H,6-10H2,1H3,(H2,19,20,22)/t11-/m1/s1
InChIKeyZSKRWHZQYKAJGP-LLVKDONJSA-N
MW331.34 g/mol
LogP2.41
Rot. Bonds3

About 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 125179623) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID125179623
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN1CCOC[C@H](CNC(=O)Nc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C15H20F3N3O2/c1-21-6-7-23-10-11(9-21)8-19-14(22)20-13-5-3-2-4-12(13)15(16,17)18/h2-5,11H,6-10H2,1H3,(H2,19,20,22)/t11-/m1/s1
InChIKeyZSKRWHZQYKAJGP-LLVKDONJSA-N
XLogP2.41
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxycyclobutyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 66004158
1-(2-chloro-5-sulfamoylphenyl)-3-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 125170831
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
2-(1-methylpiperidin-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 110860768
2,2-dimethyl-N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108960459
1-[3-(dimethylsulfamoylamino)phenyl]-3-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]urea
CID 97453787
2-(2-morpholin-4-ylethylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 134065021
1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16920004
N-(oxolan-3-ylmethyl)-2-(trifluoromethyl)aniline
CID 43191959
1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 121109162
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 40913100
N-(2-morpholin-4-ylethyl)-3-[2-(trifluoromethyl)anilino]propanamide
CID 109016632

Frequently Asked Questions

What is the IUPAC name of 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 125179623) is 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is CN1CCOC[C@H](CNC(=O)Nc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is ZSKRWHZQYKAJGP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-21-6-7-23-10-11(9-21)8-19-14(22)20-13-5-3-2-4-12(13)15(16,17)18/h2-5,11H,6-10H2,1H3,(H2,19,20,22)/t11-/m1/s1.
What are the key properties of 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 331.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6R)-4-methyl-1,4-oxazepan-6-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 125179623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).