N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide

C29H34FN3O3 — CID 46911015

IUPACN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide
SMILESCCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O3/c1-4-35-26-15-21(16-27(36-5-2)28(26)22-6-8-24(30)9-7-22)19-33-12-10-25(11-13-33)32-29(34)23-14-20(3)17-31-18-23/h6-9,14-18,25H,4-5,10-13,19H2,1-3H3,(H,32,34)
InChIKeyXQGOSGUJZCQEOJ-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.39
Rot. Bonds9

About N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide

N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide (PubChem CID 46911015) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide
PubChem CID46911015
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC NameN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide
SMILESCCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O3/c1-4-35-26-15-21(16-27(36-5-2)28(26)22-6-8-24(30)9-7-22)19-33-12-10-25(11-13-33)32-29(34)23-14-20(3)17-31-18-23/h6-9,14-18,25H,4-5,10-13,19H2,1-3H3,(H,32,34)
InChIKeyXQGOSGUJZCQEOJ-UHFFFAOYSA-N
XLogP5.39
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide (CID 46911015) is N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide is CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide?
The InChIKey is XQGOSGUJZCQEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-4-35-26-15-21(16-27(36-5-2)28(26)22-6-8-24(30)9-7-22)19-33-12-10-25(11-13-33)32-29(34)23-14-20(3)17-31-18-23/h6-9,14-18,25H,4-5,10-13,19H2,1-3H3,(H,32,34).
What are the key properties of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide?
N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 46911015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).