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

C38H47F3N6O2 — CID 129186180

IUPAC4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
InChIInChI=1S/C38H47F3N6O2/c1-27-5-3-6-28(2)33(27)25-46-21-19-45(20-22-46)24-29-7-12-35-32(23-29)34(30-8-10-31(11-9-30)49-38(39,40)41)26-47(35)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h3,5-12,23,26,43H,4,13-22,24-25,42H2,1-2H3,(H,44,48)
InChIKeyRKCGGZLPULVEHZ-UHFFFAOYSA-N
MW676.83 g/mol
LogP5.73
Rot. Bonds11

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

4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129186180) has the molecular formula C38H47F3N6O2 and a molecular weight of 676.83 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)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-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129186180
Molecular FormulaC38H47F3N6O2
Molecular Weight676.83 g/mol
Exact Mass676.37
IUPAC Name4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1
InChIInChI=1S/C38H47F3N6O2/c1-27-5-3-6-28(2)33(27)25-46-21-19-45(20-22-46)24-29-7-12-35-32(23-29)34(30-8-10-31(11-9-30)49-38(39,40)41)26-47(35)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h3,5-12,23,26,43H,4,13-22,24-25,42H2,1-2H3,(H,44,48)
InChIKeyRKCGGZLPULVEHZ-UHFFFAOYSA-N
XLogP5.73
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 55.73
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-[(2,6-dimethylphenyl)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-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129186180) is 4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)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-[(2,6-dimethylphenyl)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-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is Cc1cccc(C)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccc(OC(F)(F)F)cc2)cn3CCCNC(=O)C2(N)CCNCC2)CC1.
What is the InChIKey of 4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is RKCGGZLPULVEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N6O2/c1-27-5-3-6-28(2)33(27)25-46-21-19-45(20-22-46)24-29-7-12-35-32(23-29)34(30-8-10-31(11-9-30)49-38(39,40)41)26-47(35)18-4-15-44-36(48)37(42)13-16-43-17-14-37/h3,5-12,23,26,43H,4,13-22,24-25,42H2,1-2H3,(H,44,48).
What are the key properties of 4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 676.83 g/mol, XLogP of 5.73, 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-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129186180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).