1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea

C18H17F10N3O2 — CID 118712051

IUPAC1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33)
InChIKeyIFGICALNZMQBET-UHFFFAOYSA-N
MW497.33 g/mol
LogP5.04
Rot. Bonds4

About 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea

1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea (PubChem CID 118712051) has the molecular formula C18H17F10N3O2 and a molecular weight of 497.33 g/mol. Its IUPAC name is 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
PubChem CID118712051
Molecular FormulaC18H17F10N3O2
Molecular Weight497.33 g/mol
Exact Mass497.12
IUPAC Name1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33)
InChIKeyIFGICALNZMQBET-UHFFFAOYSA-N
XLogP5.04
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea (CID 118712051) is 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea is O=C(Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1)NC1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
The InChIKey is IFGICALNZMQBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F10N3O2/c19-15(20,21)9-13(32)31-7-5-12(6-8-31)30-14(33)29-11-3-1-10(2-4-11)16(22,17(23,24)25)18(26,27)28/h1-4,12H,5-9H2,(H2,29,30,33).
What are the key properties of 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea?
1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea has a molecular weight of 497.33 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 118712051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).