1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

C26H36F2N4O — CID 138615295

IUPAC1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCC1=C(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)N=C(c2c(F)cccc2F)C1
InChIInChI=1S/C26H36F2N4O/c1-19-17-23(25-21(27)7-5-8-22(25)28)30-24(19)18-32-15-9-20(10-16-32)26(33)29-11-6-14-31-12-3-2-4-13-31/h5,7-8,20H,2-4,6,9-18H2,1H3,(H,29,33)
InChIKeyNAADYGNXFAULMF-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.14
Rot. Bonds8

About 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide

1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 138615295) has the molecular formula C26H36F2N4O and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID138615295
Molecular FormulaC26H36F2N4O
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Name1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
SMILESCC1=C(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)N=C(c2c(F)cccc2F)C1
InChIInChI=1S/C26H36F2N4O/c1-19-17-23(25-21(27)7-5-8-22(25)28)30-24(19)18-32-15-9-20(10-16-32)26(33)29-11-6-14-31-12-3-2-4-13-31/h5,7-8,20H,2-4,6,9-18H2,1H3,(H,29,33)
InChIKeyNAADYGNXFAULMF-UHFFFAOYSA-N
XLogP4.14
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide (CID 138615295) is 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is CC1=C(CN2CCC(C(=O)NCCCN3CCCCC3)CC2)N=C(c2c(F)cccc2F)C1.
What is the InChIKey of 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is NAADYGNXFAULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O/c1-19-17-23(25-21(27)7-5-8-22(25)28)30-24(19)18-32-15-9-20(10-16-32)26(33)29-11-6-14-31-12-3-2-4-13-31/h5,7-8,20H,2-4,6,9-18H2,1H3,(H,29,33).
What are the key properties of 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide?
1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 458.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-difluorophenyl)-4-methyl-3H-pyrrol-5-yl]methyl]-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 138615295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).