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

C36H33F3N6O — CID 119098994

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)nc2)c1
InChIInChI=1S/C36H33F3N6O/c1-24-19-31(43-34(20-24)44-33-22-29(13-16-40-33)36(37,38)39)28-11-12-32(41-23-28)42-30-14-17-45(18-15-30)35(46)21-25-7-9-27(10-8-25)26-5-3-2-4-6-26/h2-13,16,19-20,22-23,30H,14-15,17-18,21H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyWXEQHQRYSACZHB-UHFFFAOYSA-N
MW622.70 g/mol
LogP7.92
Rot. Bonds8

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

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone (PubChem CID 119098994) has the molecular formula C36H33F3N6O and a molecular weight of 622.70 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-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
PubChem CID119098994
Molecular FormulaC36H33F3N6O
Molecular Weight622.70 g/mol
Exact Mass622.27
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)nc2)c1
InChIInChI=1S/C36H33F3N6O/c1-24-19-31(43-34(20-24)44-33-22-29(13-16-40-33)36(37,38)39)28-11-12-32(41-23-28)42-30-14-17-45(18-15-30)35(46)21-25-7-9-27(10-8-25)26-5-3-2-4-6-26/h2-13,16,19-20,22-23,30H,14-15,17-18,21H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyWXEQHQRYSACZHB-UHFFFAOYSA-N
XLogP7.92
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)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-(4-phenylphenyl)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-(4-phenylphenyl)ethanone (CID 119098994) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)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-(4-phenylphenyl)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-(4-phenylphenyl)ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)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-(4-phenylphenyl)ethanone?
The InChIKey is WXEQHQRYSACZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O/c1-24-19-31(43-34(20-24)44-33-22-29(13-16-40-33)36(37,38)39)28-11-12-32(41-23-28)42-30-14-17-45(18-15-30)35(46)21-25-7-9-27(10-8-25)26-5-3-2-4-6-26/h2-13,16,19-20,22-23,30H,14-15,17-18,21H2,1H3,(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-(4-phenylphenyl)ethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone has a molecular weight of 622.70 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4-phenylphenyl)ethanone is sourced from PubChem (CID 119098994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).