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

C17H19F4N3O3 — CID 118396003

IUPAC1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H19F4N3O3/c18-13-9-12(3-4-14(13)27-17(19,20)21)23-16(26)22-11-5-7-24(8-6-11)15(25)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H2,22,23,26)
InChIKeyXSHFQIYGMXETOA-UHFFFAOYSA-N
MW389.35 g/mol
LogP3.25
Rot. Bonds4

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

1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea (PubChem CID 118396003) has the molecular formula C17H19F4N3O3 and a molecular weight of 389.35 g/mol. Its IUPAC name is 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
PubChem CID118396003
Molecular FormulaC17H19F4N3O3
Molecular Weight389.35 g/mol
Exact Mass389.14
IUPAC Name1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C17H19F4N3O3/c18-13-9-12(3-4-14(13)27-17(19,20)21)23-16(26)22-11-5-7-24(8-6-11)15(25)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H2,22,23,26)
InChIKeyXSHFQIYGMXETOA-UHFFFAOYSA-N
XLogP3.25
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea (CID 118396003) is 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
The InChIKey is XSHFQIYGMXETOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O3/c18-13-9-12(3-4-14(13)27-17(19,20)21)23-16(26)22-11-5-7-24(8-6-11)15(25)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H2,22,23,26).
What are the key properties of 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea?
1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea has a molecular weight of 389.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118396003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).