1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride

C26H35ClF3N3O2 — CID 23197564

IUPAC1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride
SMILESCCCCN1CCC(c2ccc(NC(=O)NCC)cc2)C(COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C26H34F3N3O2.ClH/c1-3-5-15-32-16-14-24(19-6-10-22(11-7-19)31-25(33)30-4-2)20(17-32)18-34-23-12-8-21(9-13-23)26(27,28)29;/h6-13,20,24H,3-5,14-18H2,1-2H3,(H2,30,31,33);1H
InChIKeyOLRUXPZIEXUTJZ-UHFFFAOYSA-N
MW514.03 g/mol
LogP6.55
Rot. Bonds9

About 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride

1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride (PubChem CID 23197564) has the molecular formula C26H35ClF3N3O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride
PubChem CID23197564
Molecular FormulaC26H35ClF3N3O2
Molecular Weight514.03 g/mol
Exact Mass513.24
IUPAC Name1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride
SMILESCCCCN1CCC(c2ccc(NC(=O)NCC)cc2)C(COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C26H34F3N3O2.ClH/c1-3-5-15-32-16-14-24(19-6-10-22(11-7-19)31-25(33)30-4-2)20(17-32)18-34-23-12-8-21(9-13-23)26(27,28)29;/h6-13,20,24H,3-5,14-18H2,1-2H3,(H2,30,31,33);1H
InChIKeyOLRUXPZIEXUTJZ-UHFFFAOYSA-N
XLogP6.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.03
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride with MolForge

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Related Compounds

4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride
CID 67674496
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
CID 67673628
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 70083965
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
CID 131718552
N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 57205435
4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline
CID 19014406
1-pentyl-4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenoxy]methyl]piperidine
CID 19900569
1-[4-(3-morpholin-4-ylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 25014776
4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
CID 23197578
(3R,4S)-3-[(6-bromo-1,3-benzodioxol-5-yl)oxymethyl]-1-butyl-4-(4-fluorophenyl)piperidine;hydrochloride
CID 18645250
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride?
The IUPAC name of 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride (CID 23197564) is 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride.
What is the SMILES notation for 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride?
The canonical SMILES for 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride is CCCCN1CCC(c2ccc(NC(=O)NCC)cc2)C(COc2ccc(C(F)(F)F)cc2)C1.Cl.
What is the InChIKey of 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride?
The InChIKey is OLRUXPZIEXUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O2.ClH/c1-3-5-15-32-16-14-24(19-6-10-22(11-7-19)31-25(33)30-4-2)20(17-32)18-34-23-12-8-21(9-13-23)26(27,28)29;/h6-13,20,24H,3-5,14-18H2,1-2H3,(H2,30,31,33);1H.
What are the key properties of 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride?
1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride has a molecular weight of 514.03 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride is sourced from PubChem (CID 23197564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).