1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)ethanone

C36H33F3N6O2 — CID 119098999

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(Oc5ccccc5)c4)CC3)nc2)c1
InChIInChI=1S/C36H33F3N6O2/c1-24-18-31(43-34(19-24)44-33-22-27(12-15-40-33)36(37,38)39)26-10-11-32(41-23-26)42-28-13-16-45(17-14-28)35(46)21-25-6-5-9-30(20-25)47-29-7-3-2-4-8-29/h2-12,15,18-20,22-23,28H,13-14,16-17,21H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyHVUUAGJPCTYBPL-UHFFFAOYSA-N
MW638.69 g/mol
LogP8.05
Rot. Bonds9

About 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)ethanone

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)ethanone (PubChem CID 119098999) 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-(3-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)ethanone
PubChem CID119098999
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-(3-phenoxyphenyl)ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(Oc5ccccc5)c4)CC3)nc2)c1
InChIInChI=1S/C36H33F3N6O2/c1-24-18-31(43-34(19-24)44-33-22-27(12-15-40-33)36(37,38)39)26-10-11-32(41-23-26)42-28-13-16-45(17-14-28)35(46)21-25-6-5-9-30(20-25)47-29-7-3-2-4-8-29/h2-12,15,18-20,22-23,28H,13-14,16-17,21H2,1H3,(H,41,42)(H,40,43,44)
InChIKeyHVUUAGJPCTYBPL-UHFFFAOYSA-N
XLogP8.05
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 ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)ethanone (CID 119098999) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)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-(3-phenoxyphenyl)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-(3-phenoxyphenyl)ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(Oc5ccccc5)c4)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-(3-phenoxyphenyl)ethanone?
The InChIKey is HVUUAGJPCTYBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O2/c1-24-18-31(43-34(19-24)44-33-22-27(12-15-40-33)36(37,38)39)26-10-11-32(41-23-26)42-28-13-16-45(17-14-28)35(46)21-25-6-5-9-30(20-25)47-29-7-3-2-4-8-29/h2-12,15,18-20,22-23,28H,13-14,16-17,21H2,1H3,(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-(3-phenoxyphenyl)ethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(3-phenoxyphenyl)ethanone has a molecular weight of 638.69 g/mol, XLogP of 8.05, 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-(3-phenoxyphenyl)ethanone is sourced from PubChem (CID 119098999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).