[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C54H56F6N8O2 — CID 123427541

IUPAC[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ccnc(C)c2)c(C(=O)N2CCCC(CCc3cccc(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C54H56F6N8O2/c1-33-12-18-42(38-22-23-61-36(4)28-38)44(26-33)51(69)68-25-7-9-37(48(68)32-65-50-21-16-40(30-63-50)54(58,59)60)14-17-41-10-5-11-46(66-41)43-19-13-34(2)27-45(43)52(70)67-24-6-8-35(3)47(67)31-64-49-20-15-39(29-62-49)53(55,56)57/h5,10-13,15-16,18-23,26-30,35,37,47-48H,6-9,14,17,24-25,31-32H2,1-4H3,(H,62,64)(H,63,65)
InChIKeyJJAXTMDKCBDBRE-UHFFFAOYSA-N
MW963.08 g/mol
LogP11.88
Rot. Bonds13

About [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123427541) has the molecular formula C54H56F6N8O2 and a molecular weight of 963.08 g/mol. Its IUPAC name is [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123427541
Molecular FormulaC54H56F6N8O2
Molecular Weight963.08 g/mol
Exact Mass962.44
IUPAC Name[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ccnc(C)c2)c(C(=O)N2CCCC(CCc3cccc(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C54H56F6N8O2/c1-33-12-18-42(38-22-23-61-36(4)28-38)44(26-33)51(69)68-25-7-9-37(48(68)32-65-50-21-16-40(30-63-50)54(58,59)60)14-17-41-10-5-11-46(66-41)43-19-13-34(2)27-45(43)52(70)67-24-6-8-35(3)47(67)31-64-49-20-15-39(29-62-49)53(55,56)57/h5,10-13,15-16,18-23,26-30,35,37,47-48H,6-9,14,17,24-25,31-32H2,1-4H3,(H,62,64)(H,63,65)
InChIKeyJJAXTMDKCBDBRE-UHFFFAOYSA-N
XLogP11.88
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.08
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

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N-(4-methyl-3-(4-(pyrimidin-5-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 9807952
N-(4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)phenyl)-4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)benzamide
CID 10053560
2''-Cyclohexylamino-6-((R)-3-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
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2''-Cyclohexylamino-6-((S)-3-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899718
2''-Cyclohexylamino-6-(4-methylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899720
2''-Cyclohexylamino-6-(3,3-dimethylpiperazin-1-yl)[2,4'']bipyridinyl-4-carboxylic Acid Amide
CID 46899722
2,5-dimethyl-4-N-[8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
CID 57748401

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123427541) is [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2ccnc(C)c2)c(C(=O)N2CCCC(CCc3cccc(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)n3)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is JJAXTMDKCBDBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F6N8O2/c1-33-12-18-42(38-22-23-61-36(4)28-38)44(26-33)51(69)68-25-7-9-37(48(68)32-65-50-21-16-40(30-63-50)54(58,59)60)14-17-41-10-5-11-46(66-41)43-19-13-34(2)27-45(43)52(70)67-24-6-8-35(3)47(67)31-64-49-20-15-39(29-62-49)53(55,56)57/h5,10-13,15-16,18-23,26-30,35,37,47-48H,6-9,14,17,24-25,31-32H2,1-4H3,(H,62,64)(H,63,65).
What are the key properties of [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 963.08 g/mol, XLogP of 11.88, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-[2-[6-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]-2-pyridinyl]ethyl]-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123427541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).