2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide

C26H31F3N4O2 — CID 59799367

IUPAC2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)22-5-4-6-23(16-22)32-13-11-31(12-14-32)10-3-1-2-7-24(34)33-17-20-9-8-19(25(30)35)15-21(20)18-33/h4-6,8-9,15-16H,1-3,7,10-14,17-18H2,(H2,30,35)
InChIKeyCANKIGHVIAAXRQ-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.03
Rot. Bonds8

About 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide

2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 59799367) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID59799367
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)22-5-4-6-23(16-22)32-13-11-31(12-14-32)10-3-1-2-7-24(34)33-17-20-9-8-19(25(30)35)15-21(20)18-33/h4-6,8-9,15-16H,1-3,7,10-14,17-18H2,(H2,30,35)
InChIKeyCANKIGHVIAAXRQ-UHFFFAOYSA-N
XLogP4.03
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide (CID 59799367) is 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide is NC(=O)c1ccc2c(c1)CN(C(=O)CCCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is CANKIGHVIAAXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c27-26(28,29)22-5-4-6-23(16-22)32-13-11-31(12-14-32)10-3-1-2-7-24(34)33-17-20-9-8-19(25(30)35)15-21(20)18-33/h4-6,8-9,15-16H,1-3,7,10-14,17-18H2,(H2,30,35).
What are the key properties of 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide?
2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 59799367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).