2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

C39H41F7N4O2 — CID 87304270

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCCN1CCN(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C(COCc2ccccc2)C1
InChIInChI=1S/C39H41F7N4O2/c1-6-49-14-15-50(31(22-49)24-52-23-26-10-8-7-9-11-26)35-20-33(32-13-12-30(40)16-25(32)2)34(21-47-35)48(5)36(51)37(3,4)27-17-28(38(41,42)43)19-29(18-27)39(44,45)46/h7-13,16-21,31H,6,14-15,22-24H2,1-5H3
InChIKeyXRYQRWSWSNUMFY-UHFFFAOYSA-N
MW730.77 g/mol
LogP8.90
Rot. Bonds10

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (PubChem CID 87304270) has the molecular formula C39H41F7N4O2 and a molecular weight of 730.77 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
PubChem CID87304270
Molecular FormulaC39H41F7N4O2
Molecular Weight730.77 g/mol
Exact Mass730.31
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
SMILESCCN1CCN(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C(COCc2ccccc2)C1
InChIInChI=1S/C39H41F7N4O2/c1-6-49-14-15-50(31(22-49)24-52-23-26-10-8-7-9-11-26)35-20-33(32-13-12-30(40)16-25(32)2)34(21-47-35)48(5)36(51)37(3,4)27-17-28(38(41,42)43)19-29(18-27)39(44,45)46/h7-13,16-21,31H,6,14-15,22-24H2,1-5H3
InChIKeyXRYQRWSWSNUMFY-UHFFFAOYSA-N
XLogP8.90
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.77
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87306136
[1-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]pyrrolidin-2-yl]methyl N,N-dimethylcarbamate
CID 87304236
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[7-(methoxymethyl)-2,2-dioxo-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 73230359
N-[6-[(7R,9aR)-7-ethyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59215881
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[2-(hydroxymethyl)-4-oxopyrrolidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 87304884
N-[6-[(3R,8aR)-3-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide;hydrochloride
CID 86642510
N-[6-[(7S,9aS)-7-(fluoromethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59215891
N-[6-(4-aminopiperidin-1-yl)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 86597679
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-N,2-dimethylpropanamide
CID 86597702
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-N,2-dimethylpropanamide;hydrochloride
CID 18403358
N-[6-[(2S)-2-[(1S)-1-amino-2-oxopropyl]pyrrolidin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 174511526
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
CID 87303981

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide (CID 87304270) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is CCN1CCN(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)C(COCc2ccccc2)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
The InChIKey is XRYQRWSWSNUMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F7N4O2/c1-6-49-14-15-50(31(22-49)24-52-23-26-10-8-7-9-11-26)35-20-33(32-13-12-30(40)16-25(32)2)34(21-47-35)48(5)36(51)37(3,4)27-17-28(38(41,42)43)19-29(18-27)39(44,45)46/h7-13,16-21,31H,6,14-15,22-24H2,1-5H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide has a molecular weight of 730.77 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[4-ethyl-2-(phenylmethoxymethyl)piperazin-1-yl]-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 87304270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).