2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

C32H33F3N6O2 — CID 119098981

IUPAC2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCCc1ccc(OCC(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)cc1
InChIInChI=1S/C32H33F3N6O2/c1-3-22-4-7-26(8-5-22)43-20-31(42)41-14-11-25(12-15-41)38-28-9-6-23(19-37-28)27-16-21(2)17-30(39-27)40-29-18-24(10-13-36-29)32(33,34)35/h4-10,13,16-19,25H,3,11-12,14-15,20H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyXUUPLKMFOYIPEY-UHFFFAOYSA-N
MW590.65 g/mol
LogP6.65
Rot. Bonds9

About 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119098981) has the molecular formula C32H33F3N6O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119098981
Molecular FormulaC32H33F3N6O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCCc1ccc(OCC(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)cc1
InChIInChI=1S/C32H33F3N6O2/c1-3-22-4-7-26(8-5-22)43-20-31(42)41-14-11-25(12-15-41)38-28-9-6-23(19-37-28)27-16-21(2)17-30(39-27)40-29-18-24(10-13-36-29)32(33,34)35/h4-10,13,16-19,25H,3,11-12,14-15,20H2,1-2H3,(H,37,38)(H,36,39,40)
InChIKeyXUUPLKMFOYIPEY-UHFFFAOYSA-N
XLogP6.65
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

4-[(5,6-dimethyl-2-pyridin-2-yl-3-pyridinyl)oxy]-N-(3-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521022
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 44521024
6-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 10023176
6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 10256734
2-[4-(2-methyl-4-pyridinyl)phenoxy]-N-(5-pyrazin-2-yl-2-pyridinyl)propanamide
CID 122192868
6-[[[(3R,6S)-6-[(1R)-1-amino-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25129265
6-[[[(3R,6S)-6-[(1S)-1-amino-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25129266
6-[[[(3R,6S)-6-[1-amino-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67366123
2-[4-(6-acetamidopyridin-3-yl)phenoxy]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 76070594
2-[3-(2-methyl-4-pyridinyl)phenoxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192849
2-Methoxy-1-[4-[2-[3-(quinolin-2-ylamino)cyclobutyl]oxy-3-pyridinyl]piperidin-1-yl]ethanone
CID 54759926
2-Methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]-1-piperidinyl]ethanone
CID 59374198

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119098981) is 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is CCc1ccc(OCC(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is XUUPLKMFOYIPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O2/c1-3-22-4-7-26(8-5-22)43-20-31(42)41-14-11-25(12-15-41)38-28-9-6-23(19-37-28)27-16-21(2)17-30(39-27)40-29-18-24(10-13-36-29)32(33,34)35/h4-10,13,16-19,25H,3,11-12,14-15,20H2,1-2H3,(H,37,38)(H,36,39,40).
What are the key properties of 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 590.65 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 119098981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).