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

C28H36F2N4O3 — CID 90017025

IUPAC1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3F)cn2)CC1
InChIInChI=1S/C28H36F2N4O3/c1-28(2,30)18-33-11-7-19(8-12-33)17-37-25-6-4-22(16-32-25)23-5-3-21(15-24(23)29)27(36)34-13-9-20(10-14-34)26(31)35/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,31,35)
InChIKeyAHBKMBKFVYSBJF-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.06
Rot. Bonds8

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

1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide (PubChem CID 90017025) has the molecular formula C28H36F2N4O3 and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
PubChem CID90017025
Molecular FormulaC28H36F2N4O3
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Name1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3F)cn2)CC1
InChIInChI=1S/C28H36F2N4O3/c1-28(2,30)18-33-11-7-19(8-12-33)17-37-25-6-4-22(16-32-25)23-5-3-21(15-24(23)29)27(36)34-13-9-20(10-14-34)26(31)35/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,31,35)
InChIKeyAHBKMBKFVYSBJF-UHFFFAOYSA-N
XLogP4.06
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide (CID 90017025) is 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3F)cn2)CC1.
What is the InChIKey of 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide?
The InChIKey is AHBKMBKFVYSBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3/c1-28(2,30)18-33-11-7-19(8-12-33)17-37-25-6-4-22(16-32-25)23-5-3-21(15-24(23)29)27(36)34-13-9-20(10-14-34)26(31)35/h3-6,15-16,19-20H,7-14,17-18H2,1-2H3,(H2,31,35).
What are the key properties of 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide?
1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide has a molecular weight of 514.62 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 90017025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).