1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea

C13H15F4N3O — CID 118409077

IUPAC1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCNCC1
InChIInChI=1S/C13H15F4N3O/c14-11-7-9(1-2-10(11)13(15,16)17)20-12(21)19-8-3-5-18-6-4-8/h1-2,7-8,18H,3-6H2,(H2,19,20,21)
InChIKeyWSBSIGSXZLMZOQ-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.72
Rot. Bonds2

About 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea

1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea (PubChem CID 118409077) has the molecular formula C13H15F4N3O and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
PubChem CID118409077
Molecular FormulaC13H15F4N3O
Molecular Weight305.28 g/mol
Exact Mass305.12
IUPAC Name1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea
SMILESO=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCNCC1
InChIInChI=1S/C13H15F4N3O/c14-11-7-9(1-2-10(11)13(15,16)17)20-12(21)19-8-3-5-18-6-4-8/h1-2,7-8,18H,3-6H2,(H2,19,20,21)
InChIKeyWSBSIGSXZLMZOQ-UHFFFAOYSA-N
XLogP2.72
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-piperidin-4-ylurea;hydrochloride
CID 165429684
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-cyclopropylurea
CID 115575186
1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
tert-butyl formate;1-(4-fluorophenyl)-3-piperidin-4-ylurea
CID 174569625
4-fluoro-3-(piperidin-4-ylcarbamoylamino)benzoic acid
CID 61402803
1-(azepan-4-yl)-3-(3,4-dichlorophenyl)urea
CID 107172624
1-(2-fluorophenyl)-3-piperidin-4-ylurea
CID 16785411
1-(4-cyanophenyl)-3-piperidin-4-ylurea
CID 43345800
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-cyclohexyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780517
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(cyclopropylcarbamoylamino)benzamide
CID 39899500

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea?
The IUPAC name of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea (CID 118409077) is 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea.
What is the SMILES notation for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea?
The canonical SMILES for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea is O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCNCC1.
What is the InChIKey of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea?
The InChIKey is WSBSIGSXZLMZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O/c14-11-7-9(1-2-10(11)13(15,16)17)20-12(21)19-8-3-5-18-6-4-8/h1-2,7-8,18H,3-6H2,(H2,19,20,21).
What are the key properties of 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea?
1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea has a molecular weight of 305.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-piperidin-4-ylurea is sourced from PubChem (CID 118409077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).