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

C35H41F3N6O2 — CID 129185848

IUPAC4-amino-N-[3-[5-[(4-phenylpiperazin-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(c5ccccc5)CC4)ccc32)CCNCC1
InChIInChI=1S/C35H41F3N6O2/c36-35(37,38)46-29-10-8-27(9-11-29)31-25-44(18-4-15-41-33(45)34(39)13-16-40-17-14-34)32-12-7-26(23-30(31)32)24-42-19-21-43(22-20-42)28-5-2-1-3-6-28/h1-3,5-12,23,25,40H,4,13-22,24,39H2,(H,41,45)
InChIKeyIKYNKTIMXFMRIK-UHFFFAOYSA-N
MW634.75 g/mol
LogP5.12
Rot. Bonds10

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

4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129185848) has the molecular formula C35H41F3N6O2 and a molecular weight of 634.75 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID129185848
Molecular FormulaC35H41F3N6O2
Molecular Weight634.75 g/mol
Exact Mass634.32
IUPAC Name4-amino-N-[3-[5-[(4-phenylpiperazin-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(c5ccccc5)CC4)ccc32)CCNCC1
InChIInChI=1S/C35H41F3N6O2/c36-35(37,38)46-29-10-8-27(9-11-29)31-25-44(18-4-15-41-33(45)34(39)13-16-40-17-14-34)32-12-7-26(23-30(31)32)24-42-19-21-43(22-20-42)28-5-2-1-3-6-28/h1-3,5-12,23,25,40H,4,13-22,24,39H2,(H,41,45)
InChIKeyIKYNKTIMXFMRIK-UHFFFAOYSA-N
XLogP5.12
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 55.12
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-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129185848) is 4-amino-N-[3-[5-[(4-phenylpiperazin-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-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-N-[3-[5-[(4-phenylpiperazin-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(c5ccccc5)CC4)ccc32)CCNCC1.
What is the InChIKey of 4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is IKYNKTIMXFMRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F3N6O2/c36-35(37,38)46-29-10-8-27(9-11-29)31-25-44(18-4-15-41-33(45)34(39)13-16-40-17-14-34)32-12-7-26(23-30(31)32)24-42-19-21-43(22-20-42)28-5-2-1-3-6-28/h1-3,5-12,23,25,40H,4,13-22,24,39H2,(H,41,45).
What are the key properties of 4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?
4-amino-N-[3-[5-[(4-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 634.75 g/mol, XLogP of 5.12, 10 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-phenylpiperazin-1-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129185848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).