N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide

C23H22ClFN2O2 — CID 58020346

IUPACN-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide
SMILESCOc1ccc(Cc2ccc(C(C)NC(C)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O2/c1-14(27-15(2)28)20-9-7-16(13-26-20)11-18-8-10-21(29-3)22(23(18)25)17-5-4-6-19(24)12-17/h4-10,12-14H,11H2,1-3H3,(H,27,28)
InChIKeyMOLGGGYEQOLETP-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.34
Rot. Bonds6

About N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide

N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide (PubChem CID 58020346) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide
PubChem CID58020346
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC NameN-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide
SMILESCOc1ccc(Cc2ccc(C(C)NC(C)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H22ClFN2O2/c1-14(27-15(2)28)20-9-7-16(13-26-20)11-18-8-10-21(29-3)22(23(18)25)17-5-4-6-19(24)12-17/h4-10,12-14H,11H2,1-3H3,(H,27,28)
InChIKeyMOLGGGYEQOLETP-UHFFFAOYSA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide?
The IUPAC name of N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide (CID 58020346) is N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide?
The canonical SMILES for N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide is COc1ccc(Cc2ccc(C(C)NC(C)=O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide?
The InChIKey is MOLGGGYEQOLETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-14(27-15(2)28)20-9-7-16(13-26-20)11-18-8-10-21(29-3)22(23(18)25)17-5-4-6-19(24)12-17/h4-10,12-14H,11H2,1-3H3,(H,27,28).
What are the key properties of N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide?
N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 412.89 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 58020346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).