4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H32F3N7O4 — CID 10008709

IUPAC4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C29H32F3N7O4/c1-27(2,3)20-12-14-28(15-13-20)16-23(40)39(21-8-10-22(11-9-21)43-29(30,31)32)26(42)38(28)17-18-4-6-19(7-5-18)24(41)33-25-34-36-37-35-25/h4-11,20H,12-17H2,1-3H3,(H2,33,34,35,36,37,41)
InChIKeyALRZRNFSVGHKHO-UHFFFAOYSA-N
MW599.61 g/mol
LogP5.68
Rot. Bonds6

About 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 10008709) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID10008709
Molecular FormulaC29H32F3N7O4
Molecular Weight599.61 g/mol
Exact Mass599.25
IUPAC Name4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C29H32F3N7O4/c1-27(2,3)20-12-14-28(15-13-20)16-23(40)39(21-8-10-22(11-9-21)43-29(30,31)32)26(42)38(28)17-18-4-6-19(7-5-18)24(41)33-25-34-36-37-35-25/h4-11,20H,12-17H2,1-3H3,(H2,33,34,35,36,37,41)
InChIKeyALRZRNFSVGHKHO-UHFFFAOYSA-N
XLogP5.68
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge

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Related Compounds

1-(6-((2H-tetrazol-5-yl)carbamoyl)-1,2,3,4-tetrahydronaphthalen-1-yl)-1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11950794
1-(7-((2H-tetrazol-5-yl)carbamoyl)-3,4-dihydro-2H-chromen-4-yl)-1-((1r,4r)-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11950972
4-[8-tert-Butyl-2,4-dioxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(1H-tetrazol-5-yl)-benzamide
CID 9873139
4-[9-tert-Butyl-2-oxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[5.5]undec-1-ylmethyl]-N-(1H-tetrazol-5-ylmethyl)-benzamide
CID 9986018
4-[[9-tert-butyl-2-oxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 10054055
4-[8-tert-Butyl-2-oxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(1H-tetrazol-5-yl)-benzamide
CID 10370821
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-1-(cis-4-tert-butylcyclohexyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11952035
4-[1-(4-tert-Butyl-cyclohexyl)-3-(4-trifluoromethoxy-phenyl)-ureidomethyl]-N-(1H-tetrazol-5-yl)-benzamide
CID 23550062
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-1-(4-cyclohexylphenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 11951857
4-[8-tert-Butyl-2-oxo-3-(3-trifluoromethoxy-phenyl)-1,3-diaza-spiro[4.5]dec-1-ylmethyl]-N-(2H-tetrazol-5-yl)-benzamide
CID 44404243
1-(5-((2H-tetrazol-5-yl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)-1,3-bis(4-(trifluoromethoxy)phenyl)urea
CID 44431012
3-{4-[9-tert-Butyl-2,4-dioxo-3-(4-trifluoromethoxy-phenyl)-1,3-diaza-spiro[5.5]undec-1-ylmethyl]-benzoylamino}-propionic acid
CID 10393857

Frequently Asked Questions

What is the IUPAC name of 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 10008709) is 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC(C)(C)C1CCC2(CC1)CC(=O)N(c1ccc(OC(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is ALRZRNFSVGHKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c1-27(2,3)20-12-14-28(15-13-20)16-23(40)39(21-8-10-22(11-9-21)43-29(30,31)32)26(42)38(28)17-18-4-6-19(7-5-18)24(41)33-25-34-36-37-35-25/h4-11,20H,12-17H2,1-3H3,(H2,33,34,35,36,37,41).
What are the key properties of 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 599.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-tert-butyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]-1,3-diazaspiro[5.5]undecan-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 10008709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).