N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline

C26H35F3N2O — CID 70083965

IUPACN,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
SMILESCCCCCN1CC[C@@H](c2ccc(N(C)C)cc2)[C@H](COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H35F3N2O/c1-4-5-6-16-31-17-15-25(20-7-11-23(12-8-20)30(2)3)21(18-31)19-32-24-13-9-22(10-14-24)26(27,28)29/h7-14,21,25H,4-6,15-19H2,1-3H3/t21-,25-/m0/s1
InChIKeyIUIPOHMZXOJECG-OFVILXPXSA-N
MW448.57 g/mol
LogP6.45
Rot. Bonds9

About N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline

N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline (PubChem CID 70083965) has the molecular formula C26H35F3N2O and a molecular weight of 448.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
PubChem CID70083965
Molecular FormulaC26H35F3N2O
Molecular Weight448.57 g/mol
Exact Mass448.27
IUPAC NameN,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
SMILESCCCCCN1CC[C@@H](c2ccc(N(C)C)cc2)[C@H](COc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C26H35F3N2O/c1-4-5-6-16-31-17-15-25(20-7-11-23(12-8-20)30(2)3)21(18-31)19-32-24-13-9-22(10-14-24)26(27,28)29/h7-14,21,25H,4-6,15-19H2,1-3H3/t21-,25-/m0/s1
InChIKeyIUIPOHMZXOJECG-OFVILXPXSA-N
XLogP6.45
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline (CID 70083965) is N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline is CCCCCN1CC[C@@H](c2ccc(N(C)C)cc2)[C@H](COc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
The InChIKey is IUIPOHMZXOJECG-OFVILXPXSA-N. The full InChI is InChI=1S/C26H35F3N2O/c1-4-5-6-16-31-17-15-25(20-7-11-23(12-8-20)30(2)3)21(18-31)19-32-24-13-9-22(10-14-24)26(27,28)29/h7-14,21,25H,4-6,15-19H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline?
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline has a molecular weight of 448.57 g/mol, XLogP of 6.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline is sourced from PubChem (CID 70083965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).