2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

C26H17ClF3N3O3 — CID 155803139

IUPAC2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCCC(F)(F)F)c2)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2
InChIKeyIDHAQBVYXKCMSF-UHFFFAOYSA-N
MW511.89 g/mol
LogP5.68
Rot. Bonds6

About 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile

2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (PubChem CID 155803139) has the molecular formula C26H17ClF3N3O3 and a molecular weight of 511.89 g/mol. Its IUPAC name is 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
PubChem CID155803139
Molecular FormulaC26H17ClF3N3O3
Molecular Weight511.89 g/mol
Exact Mass511.09
IUPAC Name2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile
SMILESN#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCCC(F)(F)F)c2)C(=O)N(c2cccnc2)C1=O
InChIInChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2
InChIKeyIDHAQBVYXKCMSF-UHFFFAOYSA-N
XLogP5.68
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.89
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
CID 155803729
(5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
CID 155803731
2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
CID 155803732
5-[3-(3-chloro-5-propoxyphenyl)-2-oxo-2H-[1,3'-bipyridin]-5-yl]pyrimidine-2,4(1H,3H)-dione
CID 155926652
5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione
CID 155926655
5-{3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}pyrimidine-2,4(1H,3H)-dione
CID 155926660
Inhibitor 4 of SARS-CoV-2 Mpro
CID 156023325
(5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione
CID 156587560
Perampanel, 18
CID 155803131
Perampanel, 20
CID 155803132
Perampanel, 22
CID 155803134
Perampanel, 23
CID 155803135

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The IUPAC name of 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile (CID 155803139) is 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is N#Cc1ccccc1C1=CC(c2cc(Cl)cc(OCCC(F)(F)F)c2)C(=O)N(c2cccnc2)C1=O.
What is the InChIKey of 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
The InChIKey is IDHAQBVYXKCMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF3N3O3/c27-18-10-17(11-20(12-18)36-9-7-26(28,29)30)22-13-23(21-6-2-1-4-16(21)14-31)25(35)33(24(22)34)19-5-3-8-32-15-19/h1-6,8,10-13,15,22H,7,9H2.
What are the key properties of 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile?
2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile has a molecular weight of 511.89 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-chloro-5-(3,3,3-trifluoropropoxy)phenyl]-2,6-dioxo-1-pyridin-3-yl-3H-pyridin-5-yl]benzonitrile is sourced from PubChem (CID 155803139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).