[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone

C31H37F3N4O2 — CID 143495844

IUPAC[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone
SMILESCN1C=CC(CN2CCC(C(=O)N3CCN(Cc4cccc(Oc5cccc(C(F)(F)F)c5)c4)CC3)CC2)=CC1
InChIInChI=1S/C31H37F3N4O2/c1-35-12-8-24(9-13-35)22-36-14-10-26(11-15-36)30(39)38-18-16-37(17-19-38)23-25-4-2-6-28(20-25)40-29-7-3-5-27(21-29)31(32,33)34/h2-9,12,20-21,26H,10-11,13-19,22-23H2,1H3
InChIKeyJKVGXUNNISDHDS-UHFFFAOYSA-N
MW554.66 g/mol
LogP5.24
Rot. Bonds7

About [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone

[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 143495844) has the molecular formula C31H37F3N4O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone
PubChem CID143495844
Molecular FormulaC31H37F3N4O2
Molecular Weight554.66 g/mol
Exact Mass554.29
IUPAC Name[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone
SMILESCN1C=CC(CN2CCC(C(=O)N3CCN(Cc4cccc(Oc5cccc(C(F)(F)F)c5)c4)CC3)CC2)=CC1
InChIInChI=1S/C31H37F3N4O2/c1-35-12-8-24(9-13-35)22-36-14-10-26(11-15-36)30(39)38-18-16-37(17-19-38)23-25-4-2-6-28(20-25)40-29-7-3-5-27(21-29)31(32,33)34/h2-9,12,20-21,26H,10-11,13-19,22-23H2,1H3
InChIKeyJKVGXUNNISDHDS-UHFFFAOYSA-N
XLogP5.24
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 143495315
ethane;[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-(4-propan-2-ylphenoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 143495314
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]methanone
CID 143495345
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 67151233
ethyl 4-[1-[(3-ethoxyphenyl)methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 43920601
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-[4-(2,4,6-trifluorophenoxy)piperidin-1-yl]methanone
CID 70946485

Frequently Asked Questions

What is the IUPAC name of [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone (CID 143495844) is [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone is CN1C=CC(CN2CCC(C(=O)N3CCN(Cc4cccc(Oc5cccc(C(F)(F)F)c5)c4)CC3)CC2)=CC1.
What is the InChIKey of [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is JKVGXUNNISDHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O2/c1-35-12-8-24(9-13-35)22-36-14-10-26(11-15-36)30(39)38-18-16-37(17-19-38)23-25-4-2-6-28(20-25)40-29-7-3-5-27(21-29)31(32,33)34/h2-9,12,20-21,26H,10-11,13-19,22-23H2,1H3.
What are the key properties of [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone?
[1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 554.66 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-methyl-2H-pyridin-4-yl)methyl]piperidin-4-yl]-[4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143495844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).