4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one

C30H23ClF2N7O+ — CID 123448184

IUPAC4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one
SMILESC[n+]1cn(-c2ccc(Cl)cc2-c2ccn(C(Cc3ccc(F)cc3)c3ncc(-c4ccc(F)cc4)[nH]3)c(=O)c2)nn1
InChIInChI=1S/C30H23ClF2N7O/c1-38-18-40(37-36-38)27-11-6-22(31)16-25(27)21-12-13-39(29(41)15-21)28(14-19-2-7-23(32)8-3-19)30-34-17-26(35-30)20-4-9-24(33)10-5-20/h2-13,15-18,28H,14H2,1H3,(H,34,35)/q+1
InChIKeySATUONXTTRHQIF-UHFFFAOYSA-N
MW571.01 g/mol
LogP5.07
Rot. Bonds7

About 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one

4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one (PubChem CID 123448184) has the molecular formula C30H23ClF2N7O+ and a molecular weight of 571.01 g/mol. Its IUPAC name is 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one
PubChem CID123448184
Molecular FormulaC30H23ClF2N7O+
Molecular Weight571.01 g/mol
Exact Mass570.16
IUPAC Name4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one
SMILESC[n+]1cn(-c2ccc(Cl)cc2-c2ccn(C(Cc3ccc(F)cc3)c3ncc(-c4ccc(F)cc4)[nH]3)c(=O)c2)nn1
InChIInChI=1S/C30H23ClF2N7O/c1-38-18-40(37-36-38)27-11-6-22(31)16-25(27)21-12-13-39(29(41)15-21)28(14-19-2-7-23(32)8-3-19)30-34-17-26(35-30)20-4-9-24(33)10-5-20/h2-13,15-18,28H,14H2,1H3,(H,34,35)/q+1
InChIKeySATUONXTTRHQIF-UHFFFAOYSA-N
XLogP5.07
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.01
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one?
The IUPAC name of 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one (CID 123448184) is 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one is C[n+]1cn(-c2ccc(Cl)cc2-c2ccn(C(Cc3ccc(F)cc3)c3ncc(-c4ccc(F)cc4)[nH]3)c(=O)c2)nn1.
What is the InChIKey of 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one?
The InChIKey is SATUONXTTRHQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N7O/c1-38-18-40(37-36-38)27-11-6-22(31)16-25(27)21-12-13-39(29(41)15-21)28(14-19-2-7-23(32)8-3-19)30-34-17-26(35-30)20-4-9-24(33)10-5-20/h2-13,15-18,28H,14H2,1H3,(H,34,35)/q+1.
What are the key properties of 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one?
4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one has a molecular weight of 571.01 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(4-methyltetrazol-4-ium-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 123448184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).