N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine

C30H30F6N2O2 — CID 162599704

IUPACN-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine
SMILESFC(F)(F)c1ccc(OC2(C3OC3NCCc3ccccc3)CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C30H30F6N2O2/c31-29(32,33)23-10-12-25(13-11-23)40-28(26-27(39-26)37-16-14-21-6-2-1-3-7-21)15-5-17-38(20-28)19-22-8-4-9-24(18-22)30(34,35)36/h1-4,6-13,18,26-27,37H,5,14-17,19-20H2
InChIKeyBQYBARWCZQQZET-UHFFFAOYSA-N
MW564.57 g/mol
LogP6.70
Rot. Bonds9

About N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine

N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine (PubChem CID 162599704) has the molecular formula C30H30F6N2O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine
PubChem CID162599704
Molecular FormulaC30H30F6N2O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC NameN-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine
SMILESFC(F)(F)c1ccc(OC2(C3OC3NCCc3ccccc3)CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C30H30F6N2O2/c31-29(32,33)23-10-12-25(13-11-23)40-28(26-27(39-26)37-16-14-21-6-2-1-3-7-21)15-5-17-38(20-28)19-22-8-4-9-24(18-22)30(34,35)36/h1-4,6-13,18,26-27,37H,5,14-17,19-20H2
InChIKeyBQYBARWCZQQZET-UHFFFAOYSA-N
XLogP6.70
TPSA37.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 24824108
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 103728549
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
3-propan-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 64857823
(6S,11S)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164690797
(5S,6S)-8-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 110156761
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 119906053
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
4-benzyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]morpholine
CID 66653794

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine?
The IUPAC name of N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine (CID 162599704) is N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine.
What is the SMILES notation for N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine?
The canonical SMILES for N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine is FC(F)(F)c1ccc(OC2(C3OC3NCCc3ccccc3)CCCN(Cc3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine?
The InChIKey is BQYBARWCZQQZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O2/c31-29(32,33)23-10-12-25(13-11-23)40-28(26-27(39-26)37-16-14-21-6-2-1-3-7-21)15-5-17-38(20-28)19-22-8-4-9-24(18-22)30(34,35)36/h1-4,6-13,18,26-27,37H,5,14-17,19-20H2.
What are the key properties of N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine?
N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine has a molecular weight of 564.57 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-[3-[4-(trifluoromethyl)phenoxy]-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxiran-2-amine is sourced from PubChem (CID 162599704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).