1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane

C33H42ClF2N9O2 — CID 142251547

IUPAC1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane
SMILESCC.CCN(Cc1cccc(Cl)c1)C(=O)N1CCN(Cc2cncn2C)C(C(=O)NC(C)C(c2ccc(F)cc2F)n2cncn2)C1
InChIInChI=1S/C31H36ClF2N9O2.C2H6/c1-4-40(15-22-6-5-7-23(32)12-22)31(45)42-11-10-41(16-25-14-35-19-39(25)3)28(17-42)30(44)38-21(2)29(43-20-36-18-37-43)26-9-8-24(33)13-27(26)34;1-2/h5-9,12-14,18-21,28-29H,4,10-11,15-17H2,1-3H3,(H,38,44);1-2H3
InChIKeyDJHLFHNPIGOCMU-UHFFFAOYSA-N
MW670.21 g/mol
LogP4.89
Rot. Bonds10

About 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane

1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane (PubChem CID 142251547) has the molecular formula C33H42ClF2N9O2 and a molecular weight of 670.21 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane
PubChem CID142251547
Molecular FormulaC33H42ClF2N9O2
Molecular Weight670.21 g/mol
Exact Mass669.31
IUPAC Name1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane
SMILESCC.CCN(Cc1cccc(Cl)c1)C(=O)N1CCN(Cc2cncn2C)C(C(=O)NC(C)C(c2ccc(F)cc2F)n2cncn2)C1
InChIInChI=1S/C31H36ClF2N9O2.C2H6/c1-4-40(15-22-6-5-7-23(32)12-22)31(45)42-11-10-41(16-25-14-35-19-39(25)3)28(17-42)30(44)38-21(2)29(43-20-36-18-37-43)26-9-8-24(33)13-27(26)34;1-2/h5-9,12-14,18-21,28-29H,4,10-11,15-17H2,1-3H3,(H,38,44);1-2H3
InChIKeyDJHLFHNPIGOCMU-UHFFFAOYSA-N
XLogP4.89
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.21
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane (CID 142251547) is 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane is CC.CCN(Cc1cccc(Cl)c1)C(=O)N1CCN(Cc2cncn2C)C(C(=O)NC(C)C(c2ccc(F)cc2F)n2cncn2)C1.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane?
The InChIKey is DJHLFHNPIGOCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2N9O2.C2H6/c1-4-40(15-22-6-5-7-23(32)12-22)31(45)42-11-10-41(16-25-14-35-19-39(25)3)28(17-42)30(44)38-21(2)29(43-20-36-18-37-43)26-9-8-24(33)13-27(26)34;1-2/h5-9,12-14,18-21,28-29H,4,10-11,15-17H2,1-3H3,(H,38,44);1-2H3.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane?
1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane has a molecular weight of 670.21 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-3-N-[1-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)propan-2-yl]-1-N-ethyl-4-[(3-methylimidazol-4-yl)methyl]piperazine-1,3-dicarboxamide;ethane is sourced from PubChem (CID 142251547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).