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

C73H83F9N12O4 — CID 129203998

IUPACN-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
SMILESCc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCC(c3ccc(C(F)(F)F)c(CN4CCN(Cc5ccc6c(c5)c(-c5ccc(OC(F)(F)F)cc5)cn6CCCNC(=O)C5CNCCN5)CC4)c3)N2)CC1
InChIInChI=1S/C73H83F9N12O4/c1-48-6-3-7-49(2)60(48)45-92-34-30-90(31-35-92)43-51-9-21-68-59(37-51)62(53-12-17-57(18-13-53)98-73(80,81)82)47-94(68)27-5-23-87-70(96)66-41-84-39-64(88-66)54-14-19-63(71(74,75)76)55(38-54)44-91-32-28-89(29-33-91)42-50-8-20-67-58(36-50)61(52-10-15-56(16-11-52)97-72(77,78)79)46-93(67)26-4-22-86-69(95)65-40-83-24-25-85-65/h3,6-21,36-38,46-47,64-66,83-85,88H,4-5,22-35,39-45H2,1-2H3,(H,86,95)(H,87,96)
InChIKeyHJXOOHSTCXPASU-UHFFFAOYSA-N
MW1363.53 g/mol
LogP10.88
Rot. Bonds23

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

N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide (PubChem CID 129203998) has the molecular formula C73H83F9N12O4 and a molecular weight of 1363.53 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
PubChem CID129203998
Molecular FormulaC73H83F9N12O4
Molecular Weight1363.53 g/mol
Exact Mass1362.65
IUPAC NameN-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide
SMILESCc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCC(c3ccc(C(F)(F)F)c(CN4CCN(Cc5ccc6c(c5)c(-c5ccc(OC(F)(F)F)cc5)cn6CCCNC(=O)C5CNCCN5)CC4)c3)N2)CC1
InChIInChI=1S/C73H83F9N12O4/c1-48-6-3-7-49(2)60(48)45-92-34-30-90(31-35-92)43-51-9-21-68-59(37-51)62(53-12-17-57(18-13-53)98-73(80,81)82)47-94(68)27-5-23-87-70(96)66-41-84-39-64(88-66)54-14-19-63(71(74,75)76)55(38-54)44-91-32-28-89(29-33-91)42-50-8-20-67-58(36-50)61(52-10-15-56(16-11-52)97-72(77,78)79)46-93(67)26-4-22-86-69(95)65-40-83-24-25-85-65/h3,6-21,36-38,46-47,64-66,83-85,88H,4-5,22-35,39-45H2,1-2H3,(H,86,95)(H,87,96)
InChIKeyHJXOOHSTCXPASU-UHFFFAOYSA-N
XLogP10.88
TPSA147.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001363.53
LogP ≤ 510.88
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-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)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-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
The IUPAC name of N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide (CID 129203998) is N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
The canonical SMILES for N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide is Cc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2CNCC(c3ccc(C(F)(F)F)c(CN4CCN(Cc5ccc6c(c5)c(-c5ccc(OC(F)(F)F)cc5)cn6CCCNC(=O)C5CNCCN5)CC4)c3)N2)CC1.
What is the InChIKey of N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
The InChIKey is HJXOOHSTCXPASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H83F9N12O4/c1-48-6-3-7-49(2)60(48)45-92-34-30-90(31-35-92)43-51-9-21-68-59(37-51)62(53-12-17-57(18-13-53)98-73(80,81)82)47-94(68)27-5-23-87-70(96)66-41-84-39-64(88-66)54-14-19-63(71(74,75)76)55(38-54)44-91-32-28-89(29-33-91)42-50-8-20-67-58(36-50)61(52-10-15-56(16-11-52)97-72(77,78)79)46-93(67)26-4-22-86-69(95)65-40-83-24-25-85-65/h3,6-21,36-38,46-47,64-66,83-85,88H,4-5,22-35,39-45H2,1-2H3,(H,86,95)(H,87,96).
What are the key properties of N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide?
N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide has a molecular weight of 1363.53 g/mol, XLogP of 10.88, 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-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-6-[3-[[4-[[1-[3-(piperazine-2-carbonylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 129203998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).