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

C30H29F3N6O2 — CID 119099018

IUPAC(4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)cc1
InChIInChI=1S/C30H29F3N6O2/c1-19-15-25(37-28(16-19)38-27-17-22(9-12-34-27)30(31,32)33)21-5-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)20-3-6-24(41-2)7-4-20/h3-9,12,15-18,23H,10-11,13-14H2,1-2H3,(H,35,36)(H,34,37,38)
InChIKeyWGDDRBYKBLCAKQ-UHFFFAOYSA-N
MW562.60 g/mol
LogP6.33
Rot. Bonds7

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

(4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119099018) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119099018
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name(4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)cc1
InChIInChI=1S/C30H29F3N6O2/c1-19-15-25(37-28(16-19)38-27-17-22(9-12-34-27)30(31,32)33)21-5-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)20-3-6-24(41-2)7-4-20/h3-9,12,15-18,23H,10-11,13-14H2,1-2H3,(H,35,36)(H,34,37,38)
InChIKeyWGDDRBYKBLCAKQ-UHFFFAOYSA-N
XLogP6.33
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119099018) is (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is COc1ccc(C(=O)N2CCC(Nc3ccc(-c4cc(C)cc(Nc5cc(C(F)(F)F)ccn5)n4)cn3)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is WGDDRBYKBLCAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-19-15-25(37-28(16-19)38-27-17-22(9-12-34-27)30(31,32)33)21-5-8-26(35-18-21)36-23-10-13-39(14-11-23)29(40)20-3-6-24(41-2)7-4-20/h3-9,12,15-18,23H,10-11,13-14H2,1-2H3,(H,35,36)(H,34,37,38).
What are the key properties of (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 562.60 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119099018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).