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

C34H43F2N7O2 — CID 58353338

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H43F2N7O2/c1-32(2,3)16-15-27(21-7-9-22(10-8-21)30(44)37-20-28-39-41-42-40-28)43-31(45)29(23-11-12-25(35)26(36)19-23)38-34(43)17-13-24(14-18-34)33(4,5)6/h7-12,19,24,27H,13-18,20H2,1-6H3,(H,37,44)(H,39,40,41,42)/t24?,27-,34?/m1/s1
InChIKeyHHMFHVLBGYLOLS-MTABRHERSA-N
MW619.76 g/mol
LogP6.54
Rot. Bonds8

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

4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353338) has the molecular formula C34H43F2N7O2 and a molecular weight of 619.76 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID58353338
Molecular FormulaC34H43F2N7O2
Molecular Weight619.76 g/mol
Exact Mass619.34
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H43F2N7O2/c1-32(2,3)16-15-27(21-7-9-22(10-8-21)30(44)37-20-28-39-41-42-40-28)43-31(45)29(23-11-12-25(35)26(36)19-23)38-34(43)17-13-24(14-18-34)33(4,5)6/h7-12,19,24,27H,13-18,20H2,1-6H3,(H,37,44)(H,39,40,41,42)/t24?,27-,34?/m1/s1
InChIKeyHHMFHVLBGYLOLS-MTABRHERSA-N
XLogP6.54
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353338) is 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is HHMFHVLBGYLOLS-MTABRHERSA-N. The full InChI is InChI=1S/C34H43F2N7O2/c1-32(2,3)16-15-27(21-7-9-22(10-8-21)30(44)37-20-28-39-41-42-40-28)43-31(45)29(23-11-12-25(35)26(36)19-23)38-34(43)17-13-24(14-18-34)33(4,5)6/h7-12,19,24,27H,13-18,20H2,1-6H3,(H,37,44)(H,39,40,41,42)/t24?,27-,34?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 619.76 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(3,4-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).