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

C36H33F3N6O2 — CID 119098950

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4-c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C36H33F3N6O2/c1-24-19-30(43-34(20-24)44-33-21-27(13-16-40-33)36(37,38)39)26-11-12-32(41-22-26)42-28-14-17-45(18-15-28)35(46)23-47-31-10-6-5-9-29(31)25-7-3-2-4-8-25/h2-13,16,19-22,28H,14-15,17-18,23H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyXOJWREYHSOURII-UHFFFAOYSA-N
MW638.69 g/mol
LogP7.76
Rot. Bonds9

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

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone (PubChem CID 119098950) has the molecular formula C36H33F3N6O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
PubChem CID119098950
Molecular FormulaC36H33F3N6O2
Molecular Weight638.69 g/mol
Exact Mass638.26
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4-c4ccccc4)CC3)nc2)c1
InChIInChI=1S/C36H33F3N6O2/c1-24-19-30(43-34(20-24)44-33-21-27(13-16-40-33)36(37,38)39)26-11-12-32(41-22-26)42-28-14-17-45(18-15-28)35(46)23-47-31-10-6-5-9-29(31)25-7-3-2-4-8-25/h2-13,16,19-22,28H,14-15,17-18,23H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyXOJWREYHSOURII-UHFFFAOYSA-N
XLogP7.76
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The IUPAC name of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone (CID 119098950) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The canonical SMILES for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)COc4ccccc4-c4ccccc4)CC3)nc2)c1.
What is the InChIKey of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
The InChIKey is XOJWREYHSOURII-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O2/c1-24-19-30(43-34(20-24)44-33-21-27(13-16-40-33)36(37,38)39)26-11-12-32(41-22-26)42-28-14-17-45(18-15-28)35(46)23-47-31-10-6-5-9-29(31)25-7-3-2-4-8-25/h2-13,16,19-22,28H,14-15,17-18,23H2,1H3,(H,41,42)(H,40,43,44).
What are the key properties of 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone has a molecular weight of 638.69 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone is sourced from PubChem (CID 119098950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).