4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C32H40F3N7O4 — CID 155200785

IUPAC4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCN(CC4CCN(C(C)=O)CC4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C32H40F3N7O4/c1-3-24-16-26(28(45)17-27(24)44)29-37-38-30(31(46)36-20-32(33,34)35)42(29)25-6-4-22(5-7-25)18-39-12-14-40(15-13-39)19-23-8-10-41(11-9-23)21(2)43/h4-7,16-17,23,44-45H,3,8-15,18-20H2,1-2H3,(H,36,46)
InChIKeyHRQKCBKNVFPLRN-UHFFFAOYSA-N
MW643.71 g/mol
LogP3.58
Rot. Bonds9

About 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 155200785) has the molecular formula C32H40F3N7O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
PubChem CID155200785
Molecular FormulaC32H40F3N7O4
Molecular Weight643.71 g/mol
Exact Mass643.31
IUPAC Name4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
SMILESCCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCN(CC4CCN(C(C)=O)CC4)CC3)cc2)c(O)cc1O
InChIInChI=1S/C32H40F3N7O4/c1-3-24-16-26(28(45)17-27(24)44)29-37-38-30(31(46)36-20-32(33,34)35)42(29)25-6-4-22(5-7-25)18-39-12-14-40(15-13-39)19-23-8-10-41(11-9-23)21(2)43/h4-7,16-17,23,44-45H,3,8-15,18-20H2,1-2H3,(H,36,46)
InChIKeyHRQKCBKNVFPLRN-UHFFFAOYSA-N
XLogP3.58
TPSA127.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.71
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 155200785) is 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCN(CC4CCN(C(C)=O)CC4)CC3)cc2)c(O)cc1O.
What is the InChIKey of 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is HRQKCBKNVFPLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O4/c1-3-24-16-26(28(45)17-27(24)44)29-37-38-30(31(46)36-20-32(33,34)35)42(29)25-6-4-22(5-7-25)18-39-12-14-40(15-13-39)19-23-8-10-41(11-9-23)21(2)43/h4-7,16-17,23,44-45H,3,8-15,18-20H2,1-2H3,(H,36,46).
What are the key properties of 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?
4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 643.71 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[(1-acetylpiperidin-4-yl)methyl]piperazin-1-yl]methyl]phenyl]-5-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155200785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).