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

C34H31F4N5O5 — CID 11671950

IUPACN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C34H31F4N5O5/c1-41(20-32(44)43-14-12-42(13-15-43)19-22-2-9-29-30(16-22)47-21-46-29)26-8-10-28(27(35)17-26)48-31-11-7-25(18-39-31)40-33(45)23-3-5-24(6-4-23)34(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3,(H,40,45)
InChIKeyIXHDKWKRLQESPZ-UHFFFAOYSA-N
MW665.64 g/mol
LogP5.79
Rot. Bonds9

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

N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 11671950) has the molecular formula C34H31F4N5O5 and a molecular weight of 665.64 g/mol. Its IUPAC name is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID11671950
Molecular FormulaC34H31F4N5O5
Molecular Weight665.64 g/mol
Exact Mass665.23
IUPAC NameN-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C34H31F4N5O5/c1-41(20-32(44)43-14-12-42(13-15-43)19-22-2-9-29-30(16-22)47-21-46-29)26-8-10-28(27(35)17-26)48-31-11-7-25(18-39-31)40-33(45)23-3-5-24(6-4-23)34(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3,(H,40,45)
InChIKeyIXHDKWKRLQESPZ-UHFFFAOYSA-N
XLogP5.79
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3236983
N-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl}-1,3-benzodioxole-5-carboxamide
CID 3239264
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 3241850
N-(2-(4-(4-Fluorophenyl)piperazin-1-yl)-2-(pyridin-3-yl)ethyl)benzo[d][1,3]dioxole-5-carboxamide
CID 3243246
N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]-N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 44397667
N-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-yl)-5-methoxy-2-[(pyridin-2-ylmethyl)-amino]-benzamide
CID 44403445
3-(1,3-benzodioxol-5-yl)-N-(2,6-dimethylphenyl)-1-(pyridine-2-carbonyl)-2H-quinoxaline-2-carboxamide
CID 53383430
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propyl]pyridine-2-carboxamide
CID 145964084
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-2-carboxamide
CID 145966387
N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(3-ethoxypropyl)amino]-1-(4-methylphenyl)-2-oxoethyl}pyridine-2-carboxamide
CID 3957135
N-(1,3-benzodioxol-5-ylmethyl)-N-{2-[(3-ethoxypropyl)amino]-1-(4-methoxyphenyl)-2-oxoethyl}pyridine-2-carboxamide
CID 4992270
N-[2-(4-ethylpiperazino)-2-(3-pyridyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 5310509

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 11671950) is N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-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]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is CN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1.
What is the InChIKey of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IXHDKWKRLQESPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F4N5O5/c1-41(20-32(44)43-14-12-42(13-15-43)19-22-2-9-29-30(16-22)47-21-46-29)26-8-10-28(27(35)17-26)48-31-11-7-25(18-39-31)40-33(45)23-3-5-24(6-4-23)34(36,37)38/h2-11,16-18H,12-15,19-21H2,1H3,(H,40,45).
What are the key properties of N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 665.64 g/mol, XLogP of 5.79, 9 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]-methylamino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11671950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).