1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

C25H28F2N6O — CID 19741227

IUPAC1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCc1c(C(F)F)n(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28F2N6O/c1-5-8-20-21(22(26)27)33(25(2,3)4)24(34)32(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23-28-30-31-29-23/h6-7,9-14,22H,5,8,15H2,1-4H3,(H,28,29,30,31)
InChIKeySFQJYJXTDPHHMH-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.19
Rot. Bonds7

About 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one

1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (PubChem CID 19741227) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

Compound Name1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
PubChem CID19741227
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
SMILESCCCc1c(C(F)F)n(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H28F2N6O/c1-5-8-20-21(22(26)27)33(25(2,3)4)24(34)32(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23-28-30-31-29-23/h6-7,9-14,22H,5,8,15H2,1-4H3,(H,28,29,30,31)
InChIKeySFQJYJXTDPHHMH-UHFFFAOYSA-N
XLogP5.19
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-cyclohexylethyl)-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741619
4-butyl-1-tert-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740479
5-(dimethoxymethyl)-1-ethyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740504
5-(dimethoxymethyl)-1-(2-phenylethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741532
1-ethyl-5-(fluoromethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740066
4-butyl-5-fluoro-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741476
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19741114
4-butyl-5-fluoro-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741229
5-(fluoromethyl)-4-(3-methylbutyl)-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741266
5-(fluoromethyl)-1,4-bis(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741437
1-butan-2-yl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740663
1-tert-butyl-5-methyl-4-pentyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384706

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The IUPAC name of 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one (CID 19741227) is 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one.
What is the SMILES notation for 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The canonical SMILES for 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is CCCc1c(C(F)F)n(C(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
The InChIKey is SFQJYJXTDPHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-5-8-20-21(22(26)27)33(25(2,3)4)24(34)32(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23-28-30-31-29-23/h6-7,9-14,22H,5,8,15H2,1-4H3,(H,28,29,30,31).
What are the key properties of 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one?
1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one has a molecular weight of 466.54 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(difluoromethyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 19741227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).