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

C26H28ClFN4O2 — CID 58020110

IUPAC4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Cc3ccc(OC)c(-c4cccc(Cl)c4)c3F)cn2)CC1
InChIInChI=1S/C26H28ClFN4O2/c1-3-29-26(33)32-13-11-31(12-14-32)23-10-7-18(17-30-23)15-20-8-9-22(34-2)24(25(20)28)19-5-4-6-21(27)16-19/h4-10,16-17H,3,11-15H2,1-2H3,(H,29,33)
InChIKeyVFYDCKLZEZUYAU-UHFFFAOYSA-N
MW482.99 g/mol
LogP4.99
Rot. Bonds6

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

4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 58020110) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide
PubChem CID58020110
Molecular FormulaC26H28ClFN4O2
Molecular Weight482.99 g/mol
Exact Mass482.19
IUPAC Name4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc(Cc3ccc(OC)c(-c4cccc(Cl)c4)c3F)cn2)CC1
InChIInChI=1S/C26H28ClFN4O2/c1-3-29-26(33)32-13-11-31(12-14-32)23-10-7-18(17-30-23)15-20-8-9-22(34-2)24(25(20)28)19-5-4-6-21(27)16-19/h4-10,16-17H,3,11-15H2,1-2H3,(H,29,33)
InChIKeyVFYDCKLZEZUYAU-UHFFFAOYSA-N
XLogP4.99
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide (CID 58020110) is 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc(Cc3ccc(OC)c(-c4cccc(Cl)c4)c3F)cn2)CC1.
What is the InChIKey of 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is VFYDCKLZEZUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c1-3-29-26(33)32-13-11-31(12-14-32)23-10-7-18(17-30-23)15-20-8-9-22(34-2)24(25(20)28)19-5-4-6-21(27)16-19/h4-10,16-17H,3,11-15H2,1-2H3,(H,29,33).
What are the key properties of 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide?
4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 482.99 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 58020110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).