[2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine

C39H47F9N6O2 — CID 123634203

IUPAC[2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine
SMILESNCc1c(N2CCC(OCc3ccc(N4CCC(Oc5ccc(N6CCCC6)c(CN)c5C(F)(F)F)CC4)c(CN)c3C(F)(F)F)CC2)cccc1C(F)(F)F
InChIInChI=1S/C39H47F9N6O2/c40-37(41,42)30-4-3-5-31(27(30)20-49)53-16-10-25(11-17-53)55-23-24-6-7-32(28(21-50)35(24)38(43,44)45)54-18-12-26(13-19-54)56-34-9-8-33(52-14-1-2-15-52)29(22-51)36(34)39(46,47)48/h3-9,25-26H,1-2,10-23,49-51H2
InChIKeyRYMBBBVHECEAMG-UHFFFAOYSA-N
MW802.83 g/mol
LogP7.95
Rot. Bonds11

About [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine

[2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine (PubChem CID 123634203) has the molecular formula C39H47F9N6O2 and a molecular weight of 802.83 g/mol. Its IUPAC name is [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine
PubChem CID123634203
Molecular FormulaC39H47F9N6O2
Molecular Weight802.83 g/mol
Exact Mass802.36
IUPAC Name[2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine
SMILESNCc1c(N2CCC(OCc3ccc(N4CCC(Oc5ccc(N6CCCC6)c(CN)c5C(F)(F)F)CC4)c(CN)c3C(F)(F)F)CC2)cccc1C(F)(F)F
InChIInChI=1S/C39H47F9N6O2/c40-37(41,42)30-4-3-5-31(27(30)20-49)53-16-10-25(11-17-53)55-23-24-6-7-32(28(21-50)35(24)38(43,44)45)54-18-12-26(13-19-54)56-34-9-8-33(52-14-1-2-15-52)29(22-51)36(34)39(46,47)48/h3-9,25-26H,1-2,10-23,49-51H2
InChIKeyRYMBBBVHECEAMG-UHFFFAOYSA-N
XLogP7.95
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.83
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine (CID 123634203) is [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine is NCc1c(N2CCC(OCc3ccc(N4CCC(Oc5ccc(N6CCCC6)c(CN)c5C(F)(F)F)CC4)c(CN)c3C(F)(F)F)CC2)cccc1C(F)(F)F.
What is the InChIKey of [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine?
The InChIKey is RYMBBBVHECEAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F9N6O2/c40-37(41,42)30-4-3-5-31(27(30)20-49)53-16-10-25(11-17-53)55-23-24-6-7-32(28(21-50)35(24)38(43,44)45)54-18-12-26(13-19-54)56-34-9-8-33(52-14-1-2-15-52)29(22-51)36(34)39(46,47)48/h3-9,25-26H,1-2,10-23,49-51H2.
What are the key properties of [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine?
[2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine has a molecular weight of 802.83 g/mol, XLogP of 7.95, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-(aminomethyl)-4-[4-[3-(aminomethyl)-4-pyrrolidin-1-yl-2-(trifluoromethyl)phenoxy]piperidin-1-yl]-2-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-6-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 123634203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).