1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea

C17H21F4N3O3 — CID 118395965

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C17H21F4N3O3/c1-10(2)15(25)24-7-5-11(6-8-24)22-16(26)23-12-3-4-14(13(18)9-12)27-17(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26)
InChIKeyKCYFENQWYLTXQO-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.49
Rot. Bonds4

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea (PubChem CID 118395965) has the molecular formula C17H21F4N3O3 and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
PubChem CID118395965
Molecular FormulaC17H21F4N3O3
Molecular Weight391.37 g/mol
Exact Mass391.15
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C17H21F4N3O3/c1-10(2)15(25)24-7-5-11(6-8-24)22-16(26)23-12-3-4-14(13(18)9-12)27-17(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26)
InChIKeyKCYFENQWYLTXQO-UHFFFAOYSA-N
XLogP3.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea (CID 118395965) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea is CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The InChIKey is KCYFENQWYLTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4N3O3/c1-10(2)15(25)24-7-5-11(6-8-24)22-16(26)23-12-3-4-14(13(18)9-12)27-17(19,20)21/h3-4,9-11H,5-8H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea has a molecular weight of 391.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 118395965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).