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

C30H29F3N6O2 — CID 119099033

IUPAC2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(O)cc4)CC3)nc2)c1
InChIInChI=1S/C30H29F3N6O2/c1-19-14-25(37-28(15-19)38-27-17-22(8-11-34-27)30(31,32)33)21-4-7-26(35-18-21)36-23-9-12-39(13-10-23)29(41)16-20-2-5-24(40)6-3-20/h2-8,11,14-15,17-18,23,40H,9-10,12-13,16H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyCSNRPINIJJJMLI-UHFFFAOYSA-N
MW562.60 g/mol
LogP5.96
Rot. Bonds7

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

2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119099033) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119099033
Molecular FormulaC30H29F3N6O2
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Name2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(O)cc4)CC3)nc2)c1
InChIInChI=1S/C30H29F3N6O2/c1-19-14-25(37-28(15-19)38-27-17-22(8-11-34-27)30(31,32)33)21-4-7-26(35-18-21)36-23-9-12-39(13-10-23)29(41)16-20-2-5-24(40)6-3-20/h2-8,11,14-15,17-18,23,40H,9-10,12-13,16H2,1H3,(H,35,36)(H,34,37,38)
InChIKeyCSNRPINIJJJMLI-UHFFFAOYSA-N
XLogP5.96
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.60
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119099033) is 2-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-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-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4ccc(O)cc4)CC3)nc2)c1.
What is the InChIKey of 2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is CSNRPINIJJJMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-19-14-25(37-28(15-19)38-27-17-22(8-11-34-27)30(31,32)33)21-4-7-26(35-18-21)36-23-9-12-39(13-10-23)29(41)16-20-2-5-24(40)6-3-20/h2-8,11,14-15,17-18,23,40H,9-10,12-13,16H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 2-(4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(4-hydroxyphenyl)-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 562.60 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-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 119099033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).