N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide

C32H33Cl2F3N4O2 — CID 129186020

IUPACN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C32H33Cl2F3N4O2/c1-22(42)38-12-3-13-41-21-27(24-7-9-25(10-8-24)43-32(35,36)37)26-18-23(6-11-31(26)41)19-39-14-16-40(17-15-39)20-28-29(33)4-2-5-30(28)34/h2,4-11,18,21H,3,12-17,19-20H2,1H3,(H,38,42)
InChIKeyREUSTCNCIOTRMX-UHFFFAOYSA-N
MW633.54 g/mol
LogP7.36
Rot. Bonds10

About N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide

N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide (PubChem CID 129186020) has the molecular formula C32H33Cl2F3N4O2 and a molecular weight of 633.54 g/mol. Its IUPAC name is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide
PubChem CID129186020
Molecular FormulaC32H33Cl2F3N4O2
Molecular Weight633.54 g/mol
Exact Mass632.19
IUPAC NameN-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide
SMILESCC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C32H33Cl2F3N4O2/c1-22(42)38-12-3-13-41-21-27(24-7-9-25(10-8-24)43-32(35,36)37)26-18-23(6-11-31(26)41)19-39-14-16-40(17-15-39)20-28-29(33)4-2-5-30(28)34/h2,4-11,18,21H,3,12-17,19-20H2,1H3,(H,38,42)
InChIKeyREUSTCNCIOTRMX-UHFFFAOYSA-N
XLogP7.36
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.54
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide (CID 129186020) is N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide is CC(=O)NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide?
The InChIKey is REUSTCNCIOTRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2F3N4O2/c1-22(42)38-12-3-13-41-21-27(24-7-9-25(10-8-24)43-32(35,36)37)26-18-23(6-11-31(26)41)19-39-14-16-40(17-15-39)20-28-29(33)4-2-5-30(28)34/h2,4-11,18,21H,3,12-17,19-20H2,1H3,(H,38,42).
What are the key properties of N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide?
N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide has a molecular weight of 633.54 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]acetamide is sourced from PubChem (CID 129186020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).