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

C33H40F3N7O3 — CID 45380451

IUPAC4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C33H40F3N7O3/c1-5-6-7-26(21-8-10-23(11-9-21)29(44)37-20-27-39-41-42-40-27)43-30(45)28(22-12-14-25(15-13-22)46-33(34,35)36)38-32(43)18-16-24(17-19-32)31(2,3)4/h8-15,24,26H,5-7,16-20H2,1-4H3,(H,37,44)(H,39,40,41,42)/t24?,26-,32?/m1/s1
InChIKeyXIFIFSGTLNPILR-DWFCJCDYSA-N
MW639.72 g/mol
LogP6.52
Rot. Bonds10

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

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 45380451) has the molecular formula C33H40F3N7O3 and a molecular weight of 639.72 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID45380451
Molecular FormulaC33H40F3N7O3
Molecular Weight639.72 g/mol
Exact Mass639.31
IUPAC Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C33H40F3N7O3/c1-5-6-7-26(21-8-10-23(11-9-21)29(44)37-20-27-39-41-42-40-27)43-30(45)28(22-12-14-25(15-13-22)46-33(34,35)36)38-32(43)18-16-24(17-19-32)31(2,3)4/h8-15,24,26H,5-7,16-20H2,1-4H3,(H,37,44)(H,39,40,41,42)/t24?,26-,32?/m1/s1
InChIKeyXIFIFSGTLNPILR-DWFCJCDYSA-N
XLogP6.52
TPSA125.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.72
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 45380451) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCC[C@H](c1ccc(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-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is XIFIFSGTLNPILR-DWFCJCDYSA-N. The full InChI is InChI=1S/C33H40F3N7O3/c1-5-6-7-26(21-8-10-23(11-9-21)29(44)37-20-27-39-41-42-40-27)43-30(45)28(22-12-14-25(15-13-22)46-33(34,35)36)38-32(43)18-16-24(17-19-32)31(2,3)4/h8-15,24,26H,5-7,16-20H2,1-4H3,(H,37,44)(H,39,40,41,42)/t24?,26-,32?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 639.72 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 45380451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).