5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

C34H40FN5O3 — CID 58073145

IUPAC5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCCC3)cc2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C34H40FN5O3/c35-27-6-10-30(11-7-27)43-31-15-21-40(22-16-31)34(42)26-5-12-32(36-23-26)33(41)37-28-13-19-38(20-14-28)24-25-3-8-29(9-4-25)39-17-1-2-18-39/h3-12,23,28,31H,1-2,13-22,24H2,(H,37,41)
InChIKeyZLSKBKAXFNIQNY-UHFFFAOYSA-N
MW585.72 g/mol
LogP4.90
Rot. Bonds8

About 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide

5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 58073145) has the molecular formula C34H40FN5O3 and a molecular weight of 585.72 g/mol. Its IUPAC name is 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID58073145
Molecular FormulaC34H40FN5O3
Molecular Weight585.72 g/mol
Exact Mass585.31
IUPAC Name5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(N3CCCC3)cc2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C34H40FN5O3/c35-27-6-10-30(11-7-27)43-31-15-21-40(22-16-31)34(42)26-5-12-32(36-23-26)33(41)37-28-13-19-38(20-14-28)24-25-3-8-29(9-4-25)39-17-1-2-18-39/h3-12,23,28,31H,1-2,13-22,24H2,(H,37,41)
InChIKeyZLSKBKAXFNIQNY-UHFFFAOYSA-N
XLogP4.90
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.72
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide (CID 58073145) is 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is O=C(NC1CCN(Cc2ccc(N3CCCC3)cc2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is ZLSKBKAXFNIQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O3/c35-27-6-10-30(11-7-27)43-31-15-21-40(22-16-31)34(42)26-5-12-32(36-23-26)33(41)37-28-13-19-38(20-14-28)24-25-3-8-29(9-4-25)39-17-1-2-18-39/h3-12,23,28,31H,1-2,13-22,24H2,(H,37,41).
What are the key properties of 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide?
5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 585.72 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-N-[1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58073145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).