N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide

C71H82F6N12O4 — CID 129203997

IUPACN-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESCc1ccc(C2CNCC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6ccccc6)CC5)ccc43)N2)cc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCCN2)CC1
InChIInChI=1S/C71H82F6N12O4/c1-49-9-12-55(39-56(49)46-87-35-33-86(34-36-87)45-52-11-22-66-60(38-52)61(53-13-17-57(18-14-53)92-70(72,73)74)47-88(66)27-5-23-81-68(90)64-41-78-25-26-80-64)63-40-79-42-65(83-63)69(91)82-24-6-28-89-48-62(54-15-19-58(20-16-54)93-71(75,76)77)59-37-51(10-21-67(59)89)44-85-31-29-84(30-32-85)43-50-7-3-2-4-8-50/h2-4,7-22,37-39,47-48,63-65,78-80,83H,5-6,23-36,40-46H2,1H3,(H,81,90)(H,82,91)
InChIKeyOGPYCVNUAHXCNZ-UHFFFAOYSA-N
MW1281.50 g/mol
LogP9.55
Rot. Bonds23

About N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide

N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide (PubChem CID 129203997) has the molecular formula C71H82F6N12O4 and a molecular weight of 1281.50 g/mol. Its IUPAC name is N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide
PubChem CID129203997
Molecular FormulaC71H82F6N12O4
Molecular Weight1281.50 g/mol
Exact Mass1280.65
IUPAC NameN-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESCc1ccc(C2CNCC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6ccccc6)CC5)ccc43)N2)cc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCCN2)CC1
InChIInChI=1S/C71H82F6N12O4/c1-49-9-12-55(39-56(49)46-87-35-33-86(34-36-87)45-52-11-22-66-60(38-52)61(53-13-17-57(18-14-53)92-70(72,73)74)47-88(66)27-5-23-81-68(90)64-41-78-25-26-80-64)63-40-79-42-65(83-63)69(91)82-24-6-28-89-48-62(54-15-19-58(20-16-54)93-71(75,76)77)59-37-51(10-21-67(59)89)44-85-31-29-84(30-32-85)43-50-7-3-2-4-8-50/h2-4,7-22,37-39,47-48,63-65,78-80,83H,5-6,23-36,40-46H2,1H3,(H,81,90)(H,82,91)
InChIKeyOGPYCVNUAHXCNZ-UHFFFAOYSA-N
XLogP9.55
TPSA147.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.50
LogP ≤ 59.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide (CID 129203997) is N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide is Cc1ccc(C2CNCC(C(=O)NCCCn3cc(-c4ccc(OC(F)(F)F)cc4)c4cc(CN5CCN(Cc6ccccc6)CC5)ccc43)N2)cc1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCCN2)CC1.
What is the InChIKey of N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide?
The InChIKey is OGPYCVNUAHXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H82F6N12O4/c1-49-9-12-55(39-56(49)46-87-35-33-86(34-36-87)45-52-11-22-66-60(38-52)61(53-13-17-57(18-14-53)92-70(72,73)74)47-88(66)27-5-23-81-68(90)64-41-78-25-26-80-64)63-40-79-42-65(83-63)69(91)82-24-6-28-89-48-62(54-15-19-58(20-16-54)93-71(75,76)77)59-37-51(10-21-67(59)89)44-85-31-29-84(30-32-85)43-50-7-3-2-4-8-50/h2-4,7-22,37-39,47-48,63-65,78-80,83H,5-6,23-36,40-46H2,1H3,(H,81,90)(H,82,91).
What are the key properties of N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide?
N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide has a molecular weight of 1281.50 g/mol, XLogP of 9.55, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(4-benzylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-methyl-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 129203997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).