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

C44H47Cl2F3N6O4 — CID 129185713

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3c(c2)OCO3)CCNCC1
InChIInChI=1S/C44H47Cl2F3N6O4/c45-37-3-1-4-38(46)36(37)27-54-21-19-53(20-22-54)26-31-5-11-39-34(23-31)35(32-7-9-33(10-8-32)59-44(47,48)49)28-55(39)18-2-15-51-42(56)43(13-16-50-17-14-43)52-25-30-6-12-40-41(24-30)58-29-57-40/h1,3-12,23-24,28,50,52H,2,13-22,25-27,29H2,(H,51,56)
InChIKeyDSKAVVIAZKTWHP-UHFFFAOYSA-N
MW851.80 g/mol
LogP7.98
Rot. Bonds14

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

4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185713) has the molecular formula C44H47Cl2F3N6O4 and a molecular weight of 851.80 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185713
Molecular FormulaC44H47Cl2F3N6O4
Molecular Weight851.80 g/mol
Exact Mass850.30
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESO=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3c(c2)OCO3)CCNCC1
InChIInChI=1S/C44H47Cl2F3N6O4/c45-37-3-1-4-38(46)36(37)27-54-21-19-53(20-22-54)26-31-5-11-39-34(23-31)35(32-7-9-33(10-8-32)59-44(47,48)49)28-55(39)18-2-15-51-42(56)43(13-16-50-17-14-43)52-25-30-6-12-40-41(24-30)58-29-57-40/h1,3-12,23-24,28,50,52H,2,13-22,25-27,29H2,(H,51,56)
InChIKeyDSKAVVIAZKTWHP-UHFFFAOYSA-N
XLogP7.98
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.80
LogP ≤ 57.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185713) is 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21)C1(NCc2ccc3c(c2)OCO3)CCNCC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is DSKAVVIAZKTWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47Cl2F3N6O4/c45-37-3-1-4-38(46)36(37)27-54-21-19-53(20-22-54)26-31-5-11-39-34(23-31)35(32-7-9-33(10-8-32)59-44(47,48)49)28-55(39)18-2-15-51-42(56)43(13-16-50-17-14-43)52-25-30-6-12-40-41(24-30)58-29-57-40/h1,3-12,23-24,28,50,52H,2,13-22,25-27,29H2,(H,51,56).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 851.80 g/mol, XLogP of 7.98, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N-[3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).