4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide

C32H40F3N7O3 — CID 70900223

IUPAC4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCC(C1=CC=C(C(=O)NCc2nn[nH]n2)CC1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C32H40F3N7O3/c1-5-6-25(20-7-9-22(10-8-20)28(43)36-19-26-38-40-41-39-26)42-29(44)27(21-11-13-24(14-12-21)45-32(33,34)35)37-31(42)17-15-23(16-18-31)30(2,3)4/h7,9,11-14,23,25H,5-6,8,10,15-19H2,1-4H3,(H,36,43)(H,38,39,40,41)
InChIKeyYKRINTICWPGDFX-UHFFFAOYSA-N
MW627.71 g/mol
LogP5.79
Rot. Bonds9

About 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide

4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 70900223) has the molecular formula C32H40F3N7O3 and a molecular weight of 627.71 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID70900223
Molecular FormulaC32H40F3N7O3
Molecular Weight627.71 g/mol
Exact Mass627.31
IUPAC Name4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCC(C1=CC=C(C(=O)NCc2nn[nH]n2)CC1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C32H40F3N7O3/c1-5-6-25(20-7-9-22(10-8-20)28(43)36-19-26-38-40-41-39-26)42-29(44)27(21-11-13-24(14-12-21)45-32(33,34)35)37-31(42)17-15-23(16-18-31)30(2,3)4/h7,9,11-14,23,25H,5-6,8,10,15-19H2,1-4H3,(H,36,43)(H,38,39,40,41)
InChIKeyYKRINTICWPGDFX-UHFFFAOYSA-N
XLogP5.79
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide (CID 70900223) is 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide is CCCC(C1=CC=C(C(=O)NCc2nn[nH]n2)CC1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is YKRINTICWPGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N7O3/c1-5-6-25(20-7-9-22(10-8-20)28(43)36-19-26-38-40-41-39-26)42-29(44)27(21-11-13-24(14-12-21)45-32(33,34)35)37-31(42)17-15-23(16-18-31)30(2,3)4/h7,9,11-14,23,25H,5-6,8,10,15-19H2,1-4H3,(H,36,43)(H,38,39,40,41).
What are the key properties of 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide?
4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 70900223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).