N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide

C23H19ClF2N4O2 — CID 161183240

IUPACN-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
SMILESN#Cc1cnc(CC(=O)Nc2ccc(OCCCCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIInChI=1S/C23H19ClF2N4O2/c24-20-10-17(30-23(31)11-18-13-29-19(12-27)14-28-18)6-7-22(20)32-8-2-1-3-15-4-5-16(25)9-21(15)26/h4-7,9-10,13-14H,1-3,8,11H2,(H,30,31)
InChIKeyUSTDAAYTBVRFRK-UHFFFAOYSA-N
MW456.88 g/mol
LogP4.86
Rot. Bonds9

About N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide

N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide (PubChem CID 161183240) has the molecular formula C23H19ClF2N4O2 and a molecular weight of 456.88 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
PubChem CID161183240
Molecular FormulaC23H19ClF2N4O2
Molecular Weight456.88 g/mol
Exact Mass456.12
IUPAC NameN-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
SMILESN#Cc1cnc(CC(=O)Nc2ccc(OCCCCc3ccc(F)cc3F)c(Cl)c2)cn1
InChIInChI=1S/C23H19ClF2N4O2/c24-20-10-17(30-23(31)11-18-13-29-19(12-27)14-28-18)6-7-22(20)32-8-2-1-3-15-4-5-16(25)9-21(15)26/h4-7,9-10,13-14H,1-3,8,11H2,(H,30,31)
InChIKeyUSTDAAYTBVRFRK-UHFFFAOYSA-N
XLogP4.86
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide
CID 148953969
1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596896
2-(5-cyanopyrazin-2-yl)-N-[4-(3-phenylpropyl)phenyl]acetamide
CID 159232950
2-(2-chloro-6-fluorophenyl)-N-[6-(2,4-difluorophenoxy)-3-pyridinyl]acetamide
CID 154872994
N'-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-difluorophenyl)methyl]oxamide
CID 167747807
N-(6-chloro-3-pyridinyl)-4-(2,4-dichlorophenoxy)butanamide
CID 54787916
N-(5-chloropyrazin-2-yl)-2-(2,4-difluorophenyl)acetamide
CID 107595721
4-(2,4-dichlorophenoxy)-N-(3,5-difluorophenyl)butanamide
CID 17271736
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(4-fluorophenyl)acetamide
CID 4842173
3-(2-chloro-4-fluorophenoxy)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87000979
2-(2-chloro-4-fluorophenoxy)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 32744375
2-(2-chloro-4-fluorophenoxy)-N-(4-methylphenyl)acetamide
CID 9402450

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide (CID 161183240) is N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide is N#Cc1cnc(CC(=O)Nc2ccc(OCCCCc3ccc(F)cc3F)c(Cl)c2)cn1.
What is the InChIKey of N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide?
The InChIKey is USTDAAYTBVRFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O2/c24-20-10-17(30-23(31)11-18-13-29-19(12-27)14-28-18)6-7-22(20)32-8-2-1-3-15-4-5-16(25)9-21(15)26/h4-7,9-10,13-14H,1-3,8,11H2,(H,30,31).
What are the key properties of N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide?
N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide has a molecular weight of 456.88 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,4-difluorophenyl)butoxy]phenyl]-2-(5-cyanopyrazin-2-yl)acetamide is sourced from PubChem (CID 161183240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).