4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide

C37H42F6N6O2 — CID 129185746

IUPAC4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5C(F)(F)F)CC4)ccc32)CCNCC1
InChIInChI=1S/C37H42F6N6O2/c38-36(39,40)32-5-2-1-4-28(32)24-48-20-18-47(19-21-48)23-26-6-11-33-30(22-26)31(27-7-9-29(10-8-27)51-37(41,42)43)25-49(33)17-3-14-46-34(50)35(44)12-15-45-16-13-35/h1-2,4-11,22,25,45H,3,12-21,23-24,44H2,(H,46,50)
InChIKeyBZYJSMIKNSBVDO-UHFFFAOYSA-N
MW716.77 g/mol
LogP6.13
Rot. Bonds11

About 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide

4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185746) has the molecular formula C37H42F6N6O2 and a molecular weight of 716.77 g/mol. Its IUPAC name is 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185746
Molecular FormulaC37H42F6N6O2
Molecular Weight716.77 g/mol
Exact Mass716.33
IUPAC Name4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5C(F)(F)F)CC4)ccc32)CCNCC1
InChIInChI=1S/C37H42F6N6O2/c38-36(39,40)32-5-2-1-4-28(32)24-48-20-18-47(19-21-48)23-26-6-11-33-30(22-26)31(27-7-9-29(10-8-27)51-37(41,42)43)25-49(33)17-3-14-46-34(50)35(44)12-15-45-16-13-35/h1-2,4-11,22,25,45H,3,12-21,23-24,44H2,(H,46,50)
InChIKeyBZYJSMIKNSBVDO-UHFFFAOYSA-N
XLogP6.13
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185746) is 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5C(F)(F)F)CC4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is BZYJSMIKNSBVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F6N6O2/c38-36(39,40)32-5-2-1-4-28(32)24-48-20-18-47(19-21-48)23-26-6-11-33-30(22-26)31(27-7-9-29(10-8-27)51-37(41,42)43)25-49(33)17-3-14-46-34(50)35(44)12-15-45-16-13-35/h1-2,4-11,22,25,45H,3,12-21,23-24,44H2,(H,46,50).
What are the key properties of 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 716.77 g/mol, XLogP of 6.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[3-[4-(trifluoromethoxy)phenyl]-5-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).