N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide

C29H36F3N3O3 — CID 90017649

IUPACN-[2-fluoro-6-[3-fluoro-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)cc2F)CC1
InChIInChI=1S/C29H36F3N3O3/c1-29(2,32)18-35-14-10-19(11-15-35)17-38-25-7-6-21(16-24(25)31)22-4-3-5-23(30)26(22)28(37)34-27(36)20-8-12-33-13-9-20/h3-7,16,19-20,33H,8-15,17-18H2,1-2H3,(H,34,36,37)
InChIKeyXOZAYOZPCAGGRH-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.73
Rot. Bonds8

About N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide

N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide (PubChem CID 90017649) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide
PubChem CID90017649
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC NameN-[2-fluoro-6-[3-fluoro-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)cc2F)CC1
InChIInChI=1S/C29H36F3N3O3/c1-29(2,32)18-35-14-10-19(11-15-35)17-38-25-7-6-21(16-24(25)31)22-4-3-5-23(30)26(22)28(37)34-27(36)20-8-12-33-13-9-20/h3-7,16,19-20,33H,8-15,17-18H2,1-2H3,(H,34,36,37)
InChIKeyXOZAYOZPCAGGRH-UHFFFAOYSA-N
XLogP4.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.73
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-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide (CID 90017649) is N-[2-fluoro-6-[3-fluoro-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-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-fluoro-6-[3-fluoro-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)cc2F)CC1.
What is the InChIKey of N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is XOZAYOZPCAGGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c1-29(2,32)18-35-14-10-19(11-15-35)17-38-25-7-6-21(16-24(25)31)22-4-3-5-23(30)26(22)28(37)34-27(36)20-8-12-33-13-9-20/h3-7,16,19-20,33H,8-15,17-18H2,1-2H3,(H,34,36,37).
What are the key properties of N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide?
N-[2-fluoro-6-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 531.62 g/mol, XLogP of 4.73, 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-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 90017649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).