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

C36H42F4N6O2 — CID 129185717

IUPAC4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5F)CC4)ccc32)CCNCC1
InChIInChI=1S/C36H42F4N6O2/c37-32-5-2-1-4-28(32)24-45-20-18-44(19-21-45)23-26-6-11-33-30(22-26)31(27-7-9-29(10-8-27)48-36(38,39)40)25-46(33)17-3-14-43-34(47)35(41)12-15-42-16-13-35/h1-2,4-11,22,25,42H,3,12-21,23-24,41H2,(H,43,47)
InChIKeyKFGREFLHTCFEGB-UHFFFAOYSA-N
MW666.76 g/mol
LogP5.25
Rot. Bonds11

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

4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185717) has the molecular formula C36H42F4N6O2 and a molecular weight of 666.76 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185717
Molecular FormulaC36H42F4N6O2
Molecular Weight666.76 g/mol
Exact Mass666.33
IUPAC Name4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5F)CC4)ccc32)CCNCC1
InChIInChI=1S/C36H42F4N6O2/c37-32-5-2-1-4-28(32)24-45-20-18-44(19-21-45)23-26-6-11-33-30(22-26)31(27-7-9-29(10-8-27)48-36(38,39)40)25-46(33)17-3-14-43-34(47)35(41)12-15-42-16-13-35/h1-2,4-11,22,25,42H,3,12-21,23-24,41H2,(H,43,47)
InChIKeyKFGREFLHTCFEGB-UHFFFAOYSA-N
XLogP5.25
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 55.25
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-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185717) is 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CCN(Cc5ccccc5F)CC4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is KFGREFLHTCFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4N6O2/c37-32-5-2-1-4-28(32)24-45-20-18-44(19-21-45)23-26-6-11-33-30(22-26)31(27-7-9-29(10-8-27)48-36(38,39)40)25-46(33)17-3-14-43-34(47)35(41)12-15-42-16-13-35/h1-2,4-11,22,25,42H,3,12-21,23-24,41H2,(H,43,47).
What are the key properties of 4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 666.76 g/mol, XLogP of 5.25, 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-[5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).