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

C72H77ClF12N12O4 — CID 129203999

IUPACN-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(C5CNCC(C(=O)NCCCn6cc(-c7ccc(OC(F)(F)F)cc7)c7cc(CN8CCN(Cc9c(C(F)(F)F)cccc9C(F)(F)F)CC8)ccc76)N5)ccc4Cl)CC3)ccc21)C1CNCCN1
InChIInChI=1S/C72H77ClF12N12O4/c73-61-17-12-50(36-51(61)42-94-30-26-92(27-31-94)40-46-6-18-65-54(34-46)56(48-8-13-52(14-9-48)100-71(80,81)82)44-96(65)24-2-20-89-67(98)63-38-86-22-23-88-63)62-37-87-39-64(91-62)68(99)90-21-3-25-97-45-57(49-10-15-53(16-11-49)101-72(83,84)85)55-35-47(7-19-66(55)97)41-93-28-32-95(33-29-93)43-58-59(69(74,75)76)4-1-5-60(58)70(77,78)79/h1,4-19,34-36,44-45,62-64,86-88,91H,2-3,20-33,37-43H2,(H,89,98)(H,90,99)
InChIKeyFVYYATFCYYVGRM-UHFFFAOYSA-N
MW1437.92 g/mol
LogP11.93
Rot. Bonds23

About N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 129203999) has the molecular formula C72H77ClF12N12O4 and a molecular weight of 1437.92 g/mol. Its IUPAC name is N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 CID129203999
Molecular FormulaC72H77ClF12N12O4
Molecular Weight1437.92 g/mol
Exact Mass1436.57
IUPAC NameN-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(C5CNCC(C(=O)NCCCn6cc(-c7ccc(OC(F)(F)F)cc7)c7cc(CN8CCN(Cc9c(C(F)(F)F)cccc9C(F)(F)F)CC8)ccc76)N5)ccc4Cl)CC3)ccc21)C1CNCCN1
InChIInChI=1S/C72H77ClF12N12O4/c73-61-17-12-50(36-51(61)42-94-30-26-92(27-31-94)40-46-6-18-65-54(34-46)56(48-8-13-52(14-9-48)100-71(80,81)82)44-96(65)24-2-20-89-67(98)63-38-86-22-23-88-63)62-37-87-39-64(91-62)68(99)90-21-3-25-97-45-57(49-10-15-53(16-11-49)101-72(83,84)85)55-35-47(7-19-66(55)97)41-93-28-32-95(33-29-93)43-58-59(69(74,75)76)4-1-5-60(58)70(77,78)79/h1,4-19,34-36,44-45,62-64,86-88,91H,2-3,20-33,37-43H2,(H,89,98)(H,90,99)
InChIKeyFVYYATFCYYVGRM-UHFFFAOYSA-N
XLogP11.93
TPSA147.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001437.92
LogP ≤ 511.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]phenyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 129203999) is N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(C5CNCC(C(=O)NCCCn6cc(-c7ccc(OC(F)(F)F)cc7)c7cc(CN8CCN(Cc9c(C(F)(F)F)cccc9C(F)(F)F)CC8)ccc76)N5)ccc4Cl)CC3)ccc21)C1CNCCN1.
What is the InChIKey of N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 FVYYATFCYYVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H77ClF12N12O4/c73-61-17-12-50(36-51(61)42-94-30-26-92(27-31-94)40-46-6-18-65-54(34-46)56(48-8-13-52(14-9-48)100-71(80,81)82)44-96(65)24-2-20-89-67(98)63-38-86-22-23-88-63)62-37-87-39-64(91-62)68(99)90-21-3-25-97-45-57(49-10-15-53(16-11-49)101-72(83,84)85)55-35-47(7-19-66(55)97)41-93-28-32-95(33-29-93)43-58-59(69(74,75)76)4-1-5-60(58)70(77,78)79/h1,4-19,34-36,44-45,62-64,86-88,91H,2-3,20-33,37-43H2,(H,89,98)(H,90,99).
What are the key properties of N-[3-[5-[[4-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 1437.92 g/mol, XLogP of 11.93, 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-[[2,6-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[4-chloro-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 129203999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).