N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide

C25H26BrF2N3O — CID 155053412

IUPACN-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide
SMILESCC(C)CC(CCCNC=O)c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C25H26BrF2N3O/c1-15(2)10-17(4-3-9-29-14-32)24-30-13-23(31-24)16-5-7-19-20-8-6-18(26)12-22(20)25(27,28)21(19)11-16/h5-8,11-15,17H,3-4,9-10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyFMZIVJOXJYGROZ-UHFFFAOYSA-N
MW502.40 g/mol
LogP6.62
Rot. Bonds9

About N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide

N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide (PubChem CID 155053412) has the molecular formula C25H26BrF2N3O and a molecular weight of 502.40 g/mol. Its IUPAC name is N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide.

Molecular Properties

Compound NameN-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide
PubChem CID155053412
Molecular FormulaC25H26BrF2N3O
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC NameN-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide
SMILESCC(C)CC(CCCNC=O)c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C25H26BrF2N3O/c1-15(2)10-17(4-3-9-29-14-32)24-30-13-23(31-24)16-5-7-19-20-8-6-18(26)12-22(20)25(27,28)21(19)11-16/h5-8,11-15,17H,3-4,9-10H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyFMZIVJOXJYGROZ-UHFFFAOYSA-N
XLogP6.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide?
The IUPAC name of N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide (CID 155053412) is N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide.
What is the SMILES notation for N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide?
The canonical SMILES for N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide is CC(C)CC(CCCNC=O)c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide?
The InChIKey is FMZIVJOXJYGROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2N3O/c1-15(2)10-17(4-3-9-29-14-32)24-30-13-23(31-24)16-5-7-19-20-8-6-18(26)12-22(20)25(27,28)21(19)11-16/h5-8,11-15,17H,3-4,9-10H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide?
N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide has a molecular weight of 502.40 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-6-methylheptyl]formamide is sourced from PubChem (CID 155053412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).