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

C31H31F3N6O2 — CID 119099035

IUPAC2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)c1
InChIInChI=1S/C31H31F3N6O2/c1-20-14-26(38-29(15-20)39-28-18-23(8-11-35-28)31(32,33)34)22-6-7-27(36-19-22)37-24-9-12-40(13-10-24)30(41)17-21-4-3-5-25(16-21)42-2/h3-8,11,14-16,18-19,24H,9-10,12-13,17H2,1-2H3,(H,36,37)(H,35,38,39)
InChIKeyHEMFDJVRJZQWRN-UHFFFAOYSA-N
MW576.62 g/mol
LogP6.26
Rot. Bonds8

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

2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119099035) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119099035
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC Name2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)c1
InChIInChI=1S/C31H31F3N6O2/c1-20-14-26(38-29(15-20)39-28-18-23(8-11-35-28)31(32,33)34)22-6-7-27(36-19-22)37-24-9-12-40(13-10-24)30(41)17-21-4-3-5-25(16-21)42-2/h3-8,11,14-16,18-19,24H,9-10,12-13,17H2,1-2H3,(H,36,37)(H,35,38,39)
InChIKeyHEMFDJVRJZQWRN-UHFFFAOYSA-N
XLogP6.26
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119099035) is 2-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is HEMFDJVRJZQWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c1-20-14-26(38-29(15-20)39-28-18-23(8-11-35-28)31(32,33)34)22-6-7-27(36-19-22)37-24-9-12-40(13-10-24)30(41)17-21-4-3-5-25(16-21)42-2/h3-8,11,14-16,18-19,24H,9-10,12-13,17H2,1-2H3,(H,36,37)(H,35,38,39).
What are the key properties of 2-(3-methoxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(3-methoxyphenyl)-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 576.62 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-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 119099035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).