N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C35H34F3N5O5 — CID 11664664

IUPACN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C35H34F3N5O5/c1-2-42(22-33(44)43-17-15-41(16-18-43)21-24-3-13-30-31(19-24)47-23-46-30)28-9-11-29(12-10-28)48-32-14-8-27(20-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38/h3-14,19-20H,2,15-18,21-23H2,1H3,(H,40,45)
InChIKeyLBGOIPPUEFIVMG-UHFFFAOYSA-N
MW661.68 g/mol
LogP6.04
Rot. Bonds10

About N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11664664) has the molecular formula C35H34F3N5O5 and a molecular weight of 661.68 g/mol. Its IUPAC name is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID11664664
Molecular FormulaC35H34F3N5O5
Molecular Weight661.68 g/mol
Exact Mass661.25
IUPAC NameN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C35H34F3N5O5/c1-2-42(22-33(44)43-17-15-41(16-18-43)21-24-3-13-30-31(19-24)47-23-46-30)28-9-11-29(12-10-28)48-32-14-8-27(20-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38/h3-14,19-20H,2,15-18,21-23H2,1H3,(H,40,45)
InChIKeyLBGOIPPUEFIVMG-UHFFFAOYSA-N
XLogP6.04
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 158151521
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
CID 11621661
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-[[5-[(3,4-dichlorophenyl)methyl-ethylamino]-2-pyridinyl]oxy]-N-methylanilino]ethanone
CID 68527205
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109003979
N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 87472195
N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 68500305
3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide
CID 87472407
N-[6-[2-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride
CID 87472365
N-[6-[4-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylphenoxy]-3-pyridinyl]-3,4-dichlorobenzamide
CID 11563905
N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 141234079
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-[[5-[2-(4-methylphenyl)-2-oxoethyl]-2-pyridinyl]oxy]phenyl]propane-1,2-dione;hydrochloride
CID 157437564
N-[6-[4-(1-hydroxyethyl)phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 18673964

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11664664) is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is LBGOIPPUEFIVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O5/c1-2-42(22-33(44)43-17-15-41(16-18-43)21-24-3-13-30-31(19-24)47-23-46-30)28-9-11-29(12-10-28)48-32-14-8-27(20-39-32)40-34(45)25-4-6-26(7-5-25)35(36,37)38/h3-14,19-20H,2,15-18,21-23H2,1H3,(H,40,45).
What are the key properties of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 661.68 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11664664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).