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

C29H27F3N6O2 — CID 119099026

IUPAC(3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(O)c4)CC3)nc2)c1
InChIInChI=1S/C29H27F3N6O2/c1-18-13-24(36-27(14-18)37-26-16-21(7-10-33-26)29(30,31)32)20-5-6-25(34-17-20)35-22-8-11-38(12-9-22)28(40)19-3-2-4-23(39)15-19/h2-7,10,13-17,22,39H,8-9,11-12H2,1H3,(H,34,35)(H,33,36,37)
InChIKeyJXBHLUPSRMQARE-UHFFFAOYSA-N
MW548.57 g/mol
LogP6.03
Rot. Bonds6

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

(3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119099026) has the molecular formula C29H27F3N6O2 and a molecular weight of 548.57 g/mol. Its IUPAC name is (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119099026
Molecular FormulaC29H27F3N6O2
Molecular Weight548.57 g/mol
Exact Mass548.21
IUPAC Name(3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(O)c4)CC3)nc2)c1
InChIInChI=1S/C29H27F3N6O2/c1-18-13-24(36-27(14-18)37-26-16-21(7-10-33-26)29(30,31)32)20-5-6-25(34-17-20)35-22-8-11-38(12-9-22)28(40)19-3-2-4-23(39)15-19/h2-7,10,13-17,22,39H,8-9,11-12H2,1H3,(H,34,35)(H,33,36,37)
InChIKeyJXBHLUPSRMQARE-UHFFFAOYSA-N
XLogP6.03
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119099026) is (3-hydroxyphenyl)-[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 (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cccc(O)c4)CC3)nc2)c1.
What is the InChIKey of (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is JXBHLUPSRMQARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-18-13-24(36-27(14-18)37-26-16-21(7-10-33-26)29(30,31)32)20-5-6-25(34-17-20)35-22-8-11-38(12-9-22)28(40)19-3-2-4-23(39)15-19/h2-7,10,13-17,22,39H,8-9,11-12H2,1H3,(H,34,35)(H,33,36,37).
What are the key properties of (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
(3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 548.57 g/mol, XLogP of 6.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyphenyl)-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119099026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).