1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea

C19H28F3N3O2 — CID 60589064

IUPAC1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCCOc1ccc(NC(=O)NCCCN2CCC(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H28F3N3O2/c1-3-27-15-5-6-17(16(13-15)19(20,21)22)24-18(26)23-9-4-10-25-11-7-14(2)8-12-25/h5-6,13-14H,3-4,7-12H2,1-2H3,(H2,23,24,26)
InChIKeyTUTXNGKXSUAUJG-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.35
Rot. Bonds7

About 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea

1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea (PubChem CID 60589064) has the molecular formula C19H28F3N3O2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
PubChem CID60589064
Molecular FormulaC19H28F3N3O2
Molecular Weight387.45 g/mol
Exact Mass387.21
IUPAC Name1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea
SMILESCCOc1ccc(NC(=O)NCCCN2CCC(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C19H28F3N3O2/c1-3-27-15-5-6-17(16(13-15)19(20,21)22)24-18(26)23-9-4-10-25-11-7-14(2)8-12-25/h5-6,13-14H,3-4,7-12H2,1-2H3,(H2,23,24,26)
InChIKeyTUTXNGKXSUAUJG-UHFFFAOYSA-N
XLogP4.35
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-[4-ethoxy-2-(trifluoromethyl)phenyl]urea
CID 47420595
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-(2-phenylethyl)urea
CID 60588996
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 60588883
4-ethoxy-N-[2-[3-(4-methylpiperidin-1-yl)propylamino]-2-oxoethyl]benzamide
CID 35417368
1-(4-chlorophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]urea
CID 27733890
N'-(4-ethoxy-2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]oxamide
CID 86827115
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86847008
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 60588964
2-methyl-N-[4-methyl-3-[4-(4-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]propanamide
CID 55743134
1-[2-(azepan-1-yl)phenyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 60550959
1-(2-methoxyethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 47223994
1-butyl-3-(2,5-diethoxyphenyl)urea
CID 115569945

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea (CID 60589064) is 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea is CCOc1ccc(NC(=O)NCCCN2CCC(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
The InChIKey is TUTXNGKXSUAUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2/c1-3-27-15-5-6-17(16(13-15)19(20,21)22)24-18(26)23-9-4-10-25-11-7-14(2)8-12-25/h5-6,13-14H,3-4,7-12H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea?
1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea has a molecular weight of 387.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-2-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 60589064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).