1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide

C74H85F9N8O9 — CID 160559877

IUPAC1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F.CCN(CC)C1C(O)N(c2ccccn2)C(N(CC)CC)C(O)N1Cc1ccccc1.O=C(NC(Cc1ccccc1)C(=O)N1C(Cc2ccccc2)C(O)(C(F)(F)F)CC(Cc2ccccc2)C1(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C38H36F6N2O5.C24H37N5O2.C12H12F3NO2/c39-37(40,41)35(49)24-30(21-26-13-5-1-6-14-26)36(50,38(42,43)44)46(32(35)23-28-17-9-3-10-18-28)33(47)31(22-27-15-7-2-8-16-27)45-34(48)51-25-29-19-11-4-12-20-29;1-5-26(6-2)21-24(31)29(20-16-12-13-17-25-20)22(27(7-3)8-4)23(30)28(21)18-19-14-10-9-11-15-19;1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h1-20,30-32,49-50H,21-25H2,(H,45,48);9-17,21-24,30-31H,5-8,18H2,1-4H3;2-6,10H,7H2,1H3,(H,16,17)
InChIKeyQZDYACPEHDUNGT-UHFFFAOYSA-N
MW1401.52 g/mol
LogP11.01
Rot. Bonds23

About 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide

1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (PubChem CID 160559877) has the molecular formula C74H85F9N8O9 and a molecular weight of 1401.52 g/mol. Its IUPAC name is 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
PubChem CID160559877
Molecular FormulaC74H85F9N8O9
Molecular Weight1401.52 g/mol
Exact Mass1400.63
IUPAC Name1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F.CCN(CC)C1C(O)N(c2ccccn2)C(N(CC)CC)C(O)N1Cc1ccccc1.O=C(NC(Cc1ccccc1)C(=O)N1C(Cc2ccccc2)C(O)(C(F)(F)F)CC(Cc2ccccc2)C1(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C38H36F6N2O5.C24H37N5O2.C12H12F3NO2/c39-37(40,41)35(49)24-30(21-26-13-5-1-6-14-26)36(50,38(42,43)44)46(32(35)23-28-17-9-3-10-18-28)33(47)31(22-27-15-7-2-8-16-27)45-34(48)51-25-29-19-11-4-12-20-29;1-5-26(6-2)21-24(31)29(20-16-12-13-17-25-20)22(27(7-3)8-4)23(30)28(21)18-19-14-10-9-11-15-19;1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h1-20,30-32,49-50H,21-25H2,(H,45,48);9-17,21-24,30-31H,5-8,18H2,1-4H3;2-6,10H,7H2,1H3,(H,16,17)
InChIKeyQZDYACPEHDUNGT-UHFFFAOYSA-N
XLogP11.01
TPSA211.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.52
LogP ≤ 511.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide with MolForge

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Related Compounds

pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 44371000
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 44371404
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CID 515754
Pyridin-3-ylmethyl ((1S,2S,4S)-4-{[(2S)-2-({[(6-aminopyridin-3-yl)methoxy]carbonyl}amino)-3-methylbutanoyl]amino}-1-benzyl-2-hydroxy-5-phenylpentyl)carbamate
CID 515755
3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[4-(pyridin-2-ylamino)butanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 69028250
3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[5-(pyridin-2-ylamino)pentanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 69029167
3-[[(2S)-6-(phenylmethoxycarbonylamino)-2-[6-(pyridin-2-ylamino)hexanoylamino]hexanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 69033094
3-[[3-Phenylmethoxy-2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid;2,2,2-trifluoroacetic acid
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CID 69593775
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CID 86726316
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CID 90278960
2-amino-3-(trifluoromethyl)benzoic acid;3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methane;methyl 6-aminopyridine-3-carboxylate;methyl 6-[[2-[[2-amino-3-(trifluoromethyl)benzoyl]amino]-3-cyclohexylpropanoyl]amino]pyridine-3-carboxylate;methyl 6-[[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pyridine-3-carboxylate;methyl 6-[[(2R)-3-cyclohexyl-2-[4-oxo-8-(trifluoromethyl)quinazolin-3-yl]propanoyl]amino]pyridine-3-carboxylate
CID 159335883

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The IUPAC name of 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide (CID 160559877) is 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide.
What is the SMILES notation for 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The canonical SMILES for 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is CC(=O)NC(Cc1ccccc1)C(=O)C(F)(F)F.CCN(CC)C1C(O)N(c2ccccn2)C(N(CC)CC)C(O)N1Cc1ccccc1.O=C(NC(Cc1ccccc1)C(=O)N1C(Cc2ccccc2)C(O)(C(F)(F)F)CC(Cc2ccccc2)C1(O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
The InChIKey is QZDYACPEHDUNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N2O5.C24H37N5O2.C12H12F3NO2/c39-37(40,41)35(49)24-30(21-26-13-5-1-6-14-26)36(50,38(42,43)44)46(32(35)23-28-17-9-3-10-18-28)33(47)31(22-27-15-7-2-8-16-27)45-34(48)51-25-29-19-11-4-12-20-29;1-5-26(6-2)21-24(31)29(20-16-12-13-17-25-20)22(27(7-3)8-4)23(30)28(21)18-19-14-10-9-11-15-19;1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h1-20,30-32,49-50H,21-25H2,(H,45,48);9-17,21-24,30-31H,5-8,18H2,1-4H3;2-6,10H,7H2,1H3,(H,16,17).
What are the key properties of 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide?
1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide has a molecular weight of 1401.52 g/mol, XLogP of 11.01, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,6-bis(diethylamino)-4-pyridin-2-ylpiperazine-2,5-diol;benzyl N-[1-[3,6-dibenzyl-2,5-dihydroxy-2,5-bis(trifluoromethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate;N-(4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 160559877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).