2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C42H42F6N10O — CID 142760555

IUPAC2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(Oc3ccc(-c4[nH]ncc4CN4CCN(c5ccc(C(F)(F)F)cn5)C(C)C4)cc3)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C42H42F6N10O/c1-27-23-55(15-17-57(27)37-13-7-33(21-49-37)41(43,44)45)25-31-19-51-53-39(31)29-3-9-35(10-4-29)59-36-11-5-30(6-12-36)40-32(20-52-54-40)26-56-16-18-58(28(2)24-56)38-14-8-34(22-50-38)42(46,47)48/h3-14,19-22,27-28H,15-18,23-26H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyRNHNAVQYPJQKAQ-UHFFFAOYSA-N
MW816.86 g/mol
LogP8.51
Rot. Bonds10

About 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine

2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 142760555) has the molecular formula C42H42F6N10O and a molecular weight of 816.86 g/mol. Its IUPAC name is 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID142760555
Molecular FormulaC42H42F6N10O
Molecular Weight816.86 g/mol
Exact Mass816.34
IUPAC Name2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCC1CN(Cc2cn[nH]c2-c2ccc(Oc3ccc(-c4[nH]ncc4CN4CCN(c5ccc(C(F)(F)F)cn5)C(C)C4)cc3)cc2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C42H42F6N10O/c1-27-23-55(15-17-57(27)37-13-7-33(21-49-37)41(43,44)45)25-31-19-51-53-39(31)29-3-9-35(10-4-29)59-36-11-5-30(6-12-36)40-32(20-52-54-40)26-56-16-18-58(28(2)24-56)38-14-8-34(22-50-38)42(46,47)48/h3-14,19-22,27-28H,15-18,23-26H2,1-2H3,(H,51,53)(H,52,54)
InChIKeyRNHNAVQYPJQKAQ-UHFFFAOYSA-N
XLogP8.51
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.86
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine with MolForge

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Related Compounds

2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
US10174028, Example 689
CID 135165771
US11247990, Example 261
CID 138715255
US11247990, Example 496
CID 138715571
N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine
CID 16191362
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2812604
2-(4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine
CID 42192620
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-pyridin-2-ylpyrimidin-2-amine
CID 74249694
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 2812603
4-[4-(4-fluorophenoxy)phenyl]-2-(1H-pyrazol-5-yl)pyrimidine
CID 9902128
4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 10222424
1-methyl-4-[4-pyridin-4-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl]piperazine
CID 15485909

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 142760555) is 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is CC1CN(Cc2cn[nH]c2-c2ccc(Oc3ccc(-c4[nH]ncc4CN4CCN(c5ccc(C(F)(F)F)cn5)C(C)C4)cc3)cc2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is RNHNAVQYPJQKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F6N10O/c1-27-23-55(15-17-57(27)37-13-7-33(21-49-37)41(43,44)45)25-31-19-51-53-39(31)29-3-9-35(10-4-29)59-36-11-5-30(6-12-36)40-32(20-52-54-40)26-56-16-18-58(28(2)24-56)38-14-8-34(22-50-38)42(46,47)48/h3-14,19-22,27-28H,15-18,23-26H2,1-2H3,(H,51,53)(H,52,54).
What are the key properties of 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 816.86 g/mol, XLogP of 8.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-[4-[4-[4-[[3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]phenoxy]phenyl]-1H-pyrazol-4-yl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 142760555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).