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

C31H28F6N6O — CID 119099021

IUPAC1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)CC3)nc2)c1
InChIInChI=1S/C31H28F6N6O/c1-19-13-25(41-28(14-19)42-27-17-23(7-10-38-27)31(35,36)37)21-5-6-26(39-18-21)40-24-8-11-43(12-9-24)29(44)16-20-3-2-4-22(15-20)30(32,33)34/h2-7,10,13-15,17-18,24H,8-9,11-12,16H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyVYZNHAWEAZDKQY-UHFFFAOYSA-N
MW614.59 g/mol
LogP7.27
Rot. Bonds7

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

1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 119099021) has the molecular formula C31H28F6N6O and a molecular weight of 614.59 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethanone
PubChem CID119099021
Molecular FormulaC31H28F6N6O
Molecular Weight614.59 g/mol
Exact Mass614.22
IUPAC Name1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)CC3)nc2)c1
InChIInChI=1S/C31H28F6N6O/c1-19-13-25(41-28(14-19)42-27-17-23(7-10-38-27)31(35,36)37)21-5-6-26(39-18-21)40-24-8-11-43(12-9-24)29(44)16-20-3-2-4-22(15-20)30(32,33)34/h2-7,10,13-15,17-18,24H,8-9,11-12,16H2,1H3,(H,39,40)(H,38,41,42)
InChIKeyVYZNHAWEAZDKQY-UHFFFAOYSA-N
XLogP7.27
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.59
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethanone (CID 119099021) is 1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cccc(C(F)(F)F)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-(trifluoromethyl)phenyl]ethanone?
The InChIKey is VYZNHAWEAZDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N6O/c1-19-13-25(41-28(14-19)42-27-17-23(7-10-38-27)31(35,36)37)21-5-6-26(39-18-21)40-24-8-11-43(12-9-24)29(44)16-20-3-2-4-22(15-20)30(32,33)34/h2-7,10,13-15,17-18,24H,8-9,11-12,16H2,1H3,(H,39,40)(H,38,41,42).
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-(trifluoromethyl)phenyl]ethanone?
1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 614.59 g/mol, XLogP of 7.27, 7 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-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 119099021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).