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

C18H18F7N3O2 — CID 118409099

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H18F7N3O2/c19-13-9-11(1-2-12(13)17(20,21)22)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)18(23,24)25/h1-2,9-10H,3-8H2,(H2,26,27,30)
InChIKeyRMXODCJBXSHGRQ-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.30
Rot. Bonds3

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

1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea (PubChem CID 118409099) has the molecular formula C18H18F7N3O2 and a molecular weight of 441.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
PubChem CID118409099
Molecular FormulaC18H18F7N3O2
Molecular Weight441.35 g/mol
Exact Mass441.13
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H18F7N3O2/c19-13-9-11(1-2-12(13)17(20,21)22)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)18(23,24)25/h1-2,9-10H,3-8H2,(H2,26,27,30)
InChIKeyRMXODCJBXSHGRQ-UHFFFAOYSA-N
XLogP4.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea (CID 118409099) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea is O=C(Nc1ccc(C(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-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
The InChIKey is RMXODCJBXSHGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F7N3O2/c19-13-9-11(1-2-12(13)17(20,21)22)27-15(30)26-10-3-7-28(8-4-10)14(29)16(5-6-16)18(23,24)25/h1-2,9-10H,3-8H2,(H2,26,27,30).
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea has a molecular weight of 441.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 118409099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).