2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide

C29H31F3N6O4 — CID 110063675

IUPAC2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide
SMILESO=C(CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C29H31F3N6O4/c30-29(31,32)26-36-21-9-8-19(16-22(21)37-26)35-24(39)17-38-14-5-11-28(18-38)10-3-4-15-42-23-7-2-1-6-20(23)25(40)33-12-13-34-27(28)41/h1-4,6-9,16H,5,10-15,17-18H2,(H,33,40)(H,34,41)(H,35,39)(H,36,37)/b4-3-
InChIKeyHANGBDXSIFVHPR-ARJAWSKDSA-N
MW584.60 g/mol
LogP3.49
Rot. Bonds3

About 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide

2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide (PubChem CID 110063675) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide
PubChem CID110063675
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC Name2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide
SMILESO=C(CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C29H31F3N6O4/c30-29(31,32)26-36-21-9-8-19(16-22(21)37-26)35-24(39)17-38-14-5-11-28(18-38)10-3-4-15-42-23-7-2-1-6-20(23)25(40)33-12-13-34-27(28)41/h1-4,6-9,16H,5,10-15,17-18H2,(H,33,40)(H,34,41)(H,35,39)(H,36,37)/b4-3-
InChIKeyHANGBDXSIFVHPR-ARJAWSKDSA-N
XLogP3.49
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide?
The IUPAC name of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide (CID 110063675) is 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide.
What is the SMILES notation for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide?
The canonical SMILES for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide is O=C(CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide?
The InChIKey is HANGBDXSIFVHPR-ARJAWSKDSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c30-29(31,32)26-36-21-9-8-19(16-22(21)37-26)35-24(39)17-38-14-5-11-28(18-38)10-3-4-15-42-23-7-2-1-6-20(23)25(40)33-12-13-34-27(28)41/h1-4,6-9,16H,5,10-15,17-18H2,(H,33,40)(H,34,41)(H,35,39)(H,36,37)/b4-3-.
What are the key properties of 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide?
2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide has a molecular weight of 584.60 g/mol, XLogP of 3.49, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]acetamide is sourced from PubChem (CID 110063675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).