N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide

C29H33FN4O4 — CID 45166274

IUPACN-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)N(C)CC2COCCO2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C29H33FN4O4/c1-32(19-21-20-37-17-18-38-21)29(35)23-11-12-25(22-7-3-6-10-27(22)36-2)31-28(23)34-15-13-33(14-16-34)26-9-5-4-8-24(26)30/h3-12,21H,13-20H2,1-2H3
InChIKeyCUACAPNCAREWDQ-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.71
Rot. Bonds7

About N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide

N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide (PubChem CID 45166274) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide
PubChem CID45166274
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)N(C)CC2COCCO2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C29H33FN4O4/c1-32(19-21-20-37-17-18-38-21)29(35)23-11-12-25(22-7-3-6-10-27(22)36-2)31-28(23)34-15-13-33(14-16-34)26-9-5-4-8-24(26)30/h3-12,21H,13-20H2,1-2H3
InChIKeyCUACAPNCAREWDQ-UHFFFAOYSA-N
XLogP3.71
TPSA67.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide (CID 45166274) is N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide is COc1ccccc1-c1ccc(C(=O)N(C)CC2COCCO2)c(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide?
The InChIKey is CUACAPNCAREWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-32(19-21-20-37-17-18-38-21)29(35)23-11-12-25(22-7-3-6-10-27(22)36-2)31-28(23)34-15-13-33(14-16-34)26-9-5-4-8-24(26)30/h3-12,21H,13-20H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide?
N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 45166274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).