4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide

C24H24ClFN4O2 — CID 58020017

IUPAC4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc(Cc2ccnc(N3CCN(C(N)=O)CC3)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H24ClFN4O2/c1-32-20-6-5-18(23(26)22(20)17-3-2-4-19(25)15-17)13-16-7-8-28-21(14-16)29-9-11-30(12-10-29)24(27)31/h2-8,14-15H,9-13H2,1H3,(H2,27,31)
InChIKeyDJQYAHZDYZTTJF-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.34
Rot. Bonds5

About 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide

4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 58020017) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID58020017
Molecular FormulaC24H24ClFN4O2
Molecular Weight454.93 g/mol
Exact Mass454.16
IUPAC Name4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc(Cc2ccnc(N3CCN(C(N)=O)CC3)c2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H24ClFN4O2/c1-32-20-6-5-18(23(26)22(20)17-3-2-4-19(25)15-17)13-16-7-8-28-21(14-16)29-9-11-30(12-10-29)24(27)31/h2-8,14-15H,9-13H2,1H3,(H2,27,31)
InChIKeyDJQYAHZDYZTTJF-UHFFFAOYSA-N
XLogP4.34
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide (CID 58020017) is 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide is COc1ccc(Cc2ccnc(N3CCN(C(N)=O)CC3)c2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is DJQYAHZDYZTTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-32-20-6-5-18(23(26)22(20)17-3-2-4-19(25)15-17)13-16-7-8-28-21(14-16)29-9-11-30(12-10-29)24(27)31/h2-8,14-15H,9-13H2,1H3,(H2,27,31).
What are the key properties of 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide?
4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 454.93 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 58020017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).