N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide

C29H37F2N3O3 — CID 90018160

IUPACN-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)NC(=O)C3CCNCC3)cc2)CC1
InChIInChI=1S/C29H37F2N3O3/c1-29(2,31)19-34-16-12-20(13-17-34)18-37-23-8-6-21(7-9-23)24-4-3-5-25(30)26(24)28(36)33-27(35)22-10-14-32-15-11-22/h3-9,20,22,32H,10-19H2,1-2H3,(H,33,35,36)
InChIKeyUTBBDQISTMHQNZ-UHFFFAOYSA-N
MW513.63 g/mol
LogP4.59
Rot. Bonds8

About N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide

N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide (PubChem CID 90018160) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
PubChem CID90018160
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC NameN-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)NC(=O)C3CCNCC3)cc2)CC1
InChIInChI=1S/C29H37F2N3O3/c1-29(2,31)19-34-16-12-20(13-17-34)18-37-23-8-6-21(7-9-23)24-4-3-5-25(30)26(24)28(36)33-27(35)22-10-14-32-15-11-22/h3-9,20,22,32H,10-19H2,1-2H3,(H,33,35,36)
InChIKeyUTBBDQISTMHQNZ-UHFFFAOYSA-N
XLogP4.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide (CID 90018160) is N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3cccc(F)c3C(=O)NC(=O)C3CCNCC3)cc2)CC1.
What is the InChIKey of N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is UTBBDQISTMHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-29(2,31)19-34-16-12-20(13-17-34)18-37-23-8-6-21(7-9-23)24-4-3-5-25(30)26(24)28(36)33-27(35)22-10-14-32-15-11-22/h3-9,20,22,32H,10-19H2,1-2H3,(H,33,35,36).
What are the key properties of N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 90018160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).