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N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide

C26H31F2N3O2 — CID 123562114

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
SMILESCC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4c(F)cccc4F)cc3)CC2)C1
InChIInChI=1S/C26H31F2N3O2/c1-18-4-3-13-31(17-18)21-11-14-30(15-12-21)26(33)20-9-7-19(8-10-20)25(32)29-16-22-23(27)5-2-6-24(22)28/h2,5-10,18,21H,3-4,11-17H2,1H3,(H,29,32)
InChIKeyYZAMRBJKGFZKAJ-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.23
Rot. Bonds5

About N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide

N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide (PubChem CID 123562114) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
PubChem CID123562114
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
SMILESCC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4c(F)cccc4F)cc3)CC2)C1
InChIInChI=1S/C26H31F2N3O2/c1-18-4-3-13-31(17-18)21-11-14-30(15-12-21)26(33)20-9-7-19(8-10-20)25(32)29-16-22-23(27)5-2-6-24(22)28/h2,5-10,18,21H,3-4,11-17H2,1H3,(H,29,32)
InChIKeyYZAMRBJKGFZKAJ-UHFFFAOYSA-N
XLogP4.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide (CID 123562114) is N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide is CC1CCCN(C2CCN(C(=O)c3ccc(C(=O)NCc4c(F)cccc4F)cc3)CC2)C1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide?
The InChIKey is YZAMRBJKGFZKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-18-4-3-13-31(17-18)21-11-14-30(15-12-21)26(33)20-9-7-19(8-10-20)25(32)29-16-22-23(27)5-2-6-24(22)28/h2,5-10,18,21H,3-4,11-17H2,1H3,(H,29,32).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide?
N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide has a molecular weight of 455.55 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 123562114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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