N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide

C25H22BrF3N4O3 — CID 66876335

IUPACN-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESO=C(Nc1ncc(Br)cc1CO)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C25H22BrF3N4O3/c26-20-12-18(15-34)23(31-14-20)32-24(35)33-8-6-16(7-9-33)10-17-2-1-3-21(11-17)36-22-5-4-19(13-30-22)25(27,28)29/h1-5,10-14,34H,6-9,15H2,(H,31,32,35)
InChIKeyQUGQZSYMNHFGQF-UHFFFAOYSA-N
MW563.37 g/mol
LogP6.25
Rot. Bonds5

About N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide

N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66876335) has the molecular formula C25H22BrF3N4O3 and a molecular weight of 563.37 g/mol. Its IUPAC name is N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66876335
Molecular FormulaC25H22BrF3N4O3
Molecular Weight563.37 g/mol
Exact Mass562.08
IUPAC NameN-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESO=C(Nc1ncc(Br)cc1CO)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
InChIInChI=1S/C25H22BrF3N4O3/c26-20-12-18(15-34)23(31-14-20)32-24(35)33-8-6-16(7-9-33)10-17-2-1-3-21(11-17)36-22-5-4-19(13-30-22)25(27,28)29/h1-5,10-14,34H,6-9,15H2,(H,31,32,35)
InChIKeyQUGQZSYMNHFGQF-UHFFFAOYSA-N
XLogP6.25
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.37
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide (CID 66876335) is N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide is O=C(Nc1ncc(Br)cc1CO)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1.
What is the InChIKey of N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is QUGQZSYMNHFGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N4O3/c26-20-12-18(15-34)23(31-14-20)32-24(35)33-8-6-16(7-9-33)10-17-2-1-3-21(11-17)36-22-5-4-19(13-30-22)25(27,28)29/h1-5,10-14,34H,6-9,15H2,(H,31,32,35).
What are the key properties of N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 563.37 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-(hydroxymethyl)-2-pyridinyl]-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66876335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).