N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride

C28H40ClF3N2O — CID 131718552

IUPACN,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
SMILESCCC(C)CN1CC[C@@H](c2ccc(N(CC)CC)cc2)[C@H](COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C28H39F3N2O.ClH/c1-5-21(4)18-32-17-16-27(22-8-12-25(13-9-22)33(6-2)7-3)23(19-32)20-34-26-14-10-24(11-15-26)28(29,30)31;/h8-15,21,23,27H,5-7,16-20H2,1-4H3;1H/t21?,23-,27-;/m0./s1
InChIKeyWMKQCZXPIAXKTB-RFLGHODPSA-N
MW513.09 g/mol
LogP7.50
Rot. Bonds10

About N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride

N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride (PubChem CID 131718552) has the molecular formula C28H40ClF3N2O and a molecular weight of 513.09 g/mol. Its IUPAC name is N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
PubChem CID131718552
Molecular FormulaC28H40ClF3N2O
Molecular Weight513.09 g/mol
Exact Mass512.28
IUPAC NameN,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
SMILESCCC(C)CN1CC[C@@H](c2ccc(N(CC)CC)cc2)[C@H](COc2ccc(C(F)(F)F)cc2)C1.Cl
InChIInChI=1S/C28H39F3N2O.ClH/c1-5-21(4)18-32-17-16-27(22-8-12-25(13-9-22)33(6-2)7-3)23(19-32)20-34-26-14-10-24(11-15-26)28(29,30)31;/h8-15,21,23,27H,5-7,16-20H2,1-4H3;1H/t21?,23-,27-;/m0./s1
InChIKeyWMKQCZXPIAXKTB-RFLGHODPSA-N
XLogP7.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.09
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 70083965
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
1-[4-[1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]phenyl]-3-ethylurea;hydrochloride
CID 23197564
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
1-(iodomethyl)-3-[(4-methoxyphenoxy)methyl]-4-phenylpiperidine
CID 70449893
4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
CID 23197578
(3S,4R)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 67842080
(3R,4S)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 18635514
1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
CID 19832084

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
The IUPAC name of N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride (CID 131718552) is N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride.
What is the SMILES notation for N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
The canonical SMILES for N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride is CCC(C)CN1CC[C@@H](c2ccc(N(CC)CC)cc2)[C@H](COc2ccc(C(F)(F)F)cc2)C1.Cl.
What is the InChIKey of N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
The InChIKey is WMKQCZXPIAXKTB-RFLGHODPSA-N. The full InChI is InChI=1S/C28H39F3N2O.ClH/c1-5-21(4)18-32-17-16-27(22-8-12-25(13-9-22)33(6-2)7-3)23(19-32)20-34-26-14-10-24(11-15-26)28(29,30)31;/h8-15,21,23,27H,5-7,16-20H2,1-4H3;1H/t21?,23-,27-;/m0./s1.
What are the key properties of N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride?
N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride has a molecular weight of 513.09 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride is sourced from PubChem (CID 131718552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).