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

C28H39F3N2O — CID 57205435

IUPACN,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
SMILESCCC(C)CN1CCC(c2ccc(N(CC)CC)cc2)C(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H39F3N2O/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
InChIKeyQVPGXUHPZZFVLY-UHFFFAOYSA-N
MW476.63 g/mol
LogP7.08
Rot. Bonds10

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

N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline (PubChem CID 57205435) has the molecular formula C28H39F3N2O and a molecular weight of 476.63 g/mol. Its IUPAC name is N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
PubChem CID57205435
Molecular FormulaC28H39F3N2O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC NameN,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
SMILESCCC(C)CN1CCC(c2ccc(N(CC)CC)cc2)C(COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H39F3N2O/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
InChIKeyQVPGXUHPZZFVLY-UHFFFAOYSA-N
XLogP7.08
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 57.08
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-[(3S,4R)-1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
CID 131718552
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
1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine
CID 19832084
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
(3R,4S)-1-cyclohexyl-4-(4-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]piperidine;hydrochloride
CID 18635514

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The IUPAC name of N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline (CID 57205435) is N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline is CCC(C)CN1CCC(c2ccc(N(CC)CC)cc2)C(COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The InChIKey is QVPGXUHPZZFVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O/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.
What are the key properties of N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
N,N-diethyl-4-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline has a molecular weight of 476.63 g/mol, XLogP of 7.08, 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-[1-(2-methylbutyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline is sourced from PubChem (CID 57205435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).