4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one

C29H19ClF4N8O — CID 86301868

IUPAC4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1C(Cc1ccc(F)cc1)c1ncc(-c2ccc(C(F)(F)F)nc2)[nH]1
InChIInChI=1S/C29H19ClF4N8O/c30-20-4-7-24(42-16-37-39-40-42)22(13-20)18-9-10-41(27(43)12-18)25(11-17-1-5-21(31)6-2-17)28-36-15-23(38-28)19-3-8-26(35-14-19)29(32,33)34/h1-10,12-16,25H,11H2,(H,36,38)
InChIKeyKLIBQCXULLBHNP-UHFFFAOYSA-N
MW606.97 g/mol
LogP5.92
Rot. Bonds7

About 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one

4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one (PubChem CID 86301868) has the molecular formula C29H19ClF4N8O and a molecular weight of 606.97 g/mol. Its IUPAC name is 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one
PubChem CID86301868
Molecular FormulaC29H19ClF4N8O
Molecular Weight606.97 g/mol
Exact Mass606.13
IUPAC Name4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1C(Cc1ccc(F)cc1)c1ncc(-c2ccc(C(F)(F)F)nc2)[nH]1
InChIInChI=1S/C29H19ClF4N8O/c30-20-4-7-24(42-16-37-39-40-42)22(13-20)18-9-10-41(27(43)12-18)25(11-17-1-5-21(31)6-2-17)28-36-15-23(38-28)19-3-8-26(35-14-19)29(32,33)34/h1-10,12-16,25H,11H2,(H,36,38)
InChIKeyKLIBQCXULLBHNP-UHFFFAOYSA-N
XLogP5.92
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.97
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one?
The IUPAC name of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one (CID 86301868) is 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one?
The canonical SMILES for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)ccn1C(Cc1ccc(F)cc1)c1ncc(-c2ccc(C(F)(F)F)nc2)[nH]1.
What is the InChIKey of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one?
The InChIKey is KLIBQCXULLBHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF4N8O/c30-20-4-7-24(42-16-37-39-40-42)22(13-20)18-9-10-41(27(43)12-18)25(11-17-1-5-21(31)6-2-17)28-36-15-23(38-28)19-3-8-26(35-14-19)29(32,33)34/h1-10,12-16,25H,11H2,(H,36,38).
What are the key properties of 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one?
4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one has a molecular weight of 606.97 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-[2-(4-fluorophenyl)-1-[5-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 86301868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).