1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea

C18H18F7N3O3 — CID 118409146

IUPAC1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H18F7N3O3/c19-12-9-11(1-2-13(12)31-18(23,24)25)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)17(20,21)22/h1-2,9-10H,3-8H2,(H2,26,27,30)
InChIKeyVGDKHFMCPOLGSQ-UHFFFAOYSA-N
MW457.35 g/mol
LogP4.18
Rot. Bonds4

About 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea

1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea (PubChem CID 118409146) has the molecular formula C18H18F7N3O3 and a molecular weight of 457.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
PubChem CID118409146
Molecular FormulaC18H18F7N3O3
Molecular Weight457.35 g/mol
Exact Mass457.12
IUPAC Name1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H18F7N3O3/c19-12-9-11(1-2-13(12)31-18(23,24)25)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)17(20,21)22/h1-2,9-10H,3-8H2,(H2,26,27,30)
InChIKeyVGDKHFMCPOLGSQ-UHFFFAOYSA-N
XLogP4.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.18
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-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea (CID 118409146) is 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
The InChIKey is VGDKHFMCPOLGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F7N3O3/c19-12-9-11(1-2-13(12)31-18(23,24)25)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)17(20,21)22/h1-2,9-10H,3-8H2,(H2,26,27,30).
What are the key properties of 1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea has a molecular weight of 457.35 g/mol, XLogP of 4.18, 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-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 118409146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).