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

C19H24F3N3O4 — CID 118409070

IUPAC1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1
InChIInChI=1S/C19H24F3N3O4/c20-19(21,22)29-16-5-3-14(4-6-16)23-18(27)24-15-7-9-25(10-8-15)17(26)13-2-1-11-28-12-13/h3-6,13,15H,1-2,7-12H2,(H2,23,24,27)
InChIKeyMPEQBFXQQMVCCS-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.12
Rot. Bonds4

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

1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118409070) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118409070
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1
InChIInChI=1S/C19H24F3N3O4/c20-19(21,22)29-16-5-3-14(4-6-16)23-18(27)24-15-7-9-25(10-8-15)17(26)13-2-1-11-28-12-13/h3-6,13,15H,1-2,7-12H2,(H2,23,24,27)
InChIKeyMPEQBFXQQMVCCS-UHFFFAOYSA-N
XLogP3.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118409070) is 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1.
What is the InChIKey of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MPEQBFXQQMVCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4/c20-19(21,22)29-16-5-3-14(4-6-16)23-18(27)24-15-7-9-25(10-8-15)17(26)13-2-1-11-28-12-13/h3-6,13,15H,1-2,7-12H2,(H2,23,24,27).
What are the key properties of 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 415.41 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxane-3-carbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118409070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).