1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

C19H24F3N3O3 — CID 118409097

IUPAC1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)14-3-5-15(6-4-14)23-18(27)24-16-7-9-25(10-8-16)17(26)13-2-1-11-28-12-13/h3-6,13,16H,1-2,7-12H2,(H2,23,24,27)
InChIKeyFMBBRKQCZFRYDY-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.24
Rot. Bonds3

About 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 118409097) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID118409097
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)14-3-5-15(6-4-14)23-18(27)24-16-7-9-25(10-8-16)17(26)13-2-1-11-28-12-13/h3-6,13,16H,1-2,7-12H2,(H2,23,24,27)
InChIKeyFMBBRKQCZFRYDY-UHFFFAOYSA-N
XLogP3.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24898133
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Cyclopropanecarbonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 45889074
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(3,3,3-Trifluoropropionyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971637
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
US10377744, Syn34
CID 118395981
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168
1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethyl)phenyl]urea
CID 118409175
1-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)phenyl]-3-[1-(2-methylbutanoyl)piperidin-4-yl]urea
CID 118712047
1-(1-Acetylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24899524

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 118409097) is 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1.
What is the InChIKey of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is FMBBRKQCZFRYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c20-19(21,22)14-3-5-15(6-4-14)23-18(27)24-16-7-9-25(10-8-16)17(26)13-2-1-11-28-12-13/h3-6,13,16H,1-2,7-12H2,(H2,23,24,27).
What are the key properties of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 399.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118409097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).