3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide

C25H31BrN4O2 — CID 118521968

IUPAC3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccc1Br
InChIInChI=1S/C25H31BrN4O2/c26-22-10-5-13-27-23(22)25(32)29-21-9-4-6-18(16-21)17-30-14-11-19(12-15-30)24(31)28-20-7-2-1-3-8-20/h4-6,9-10,13,16,19-20H,1-3,7-8,11-12,14-15,17H2,(H,28,31)(H,29,32)
InChIKeyVHLCOQBTWAJPDI-UHFFFAOYSA-N
MW499.45 g/mol
LogP4.76
Rot. Bonds6

About 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide

3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide (PubChem CID 118521968) has the molecular formula C25H31BrN4O2 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide
PubChem CID118521968
Molecular FormulaC25H31BrN4O2
Molecular Weight499.45 g/mol
Exact Mass498.16
IUPAC Name3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccc1Br
InChIInChI=1S/C25H31BrN4O2/c26-22-10-5-13-27-23(22)25(32)29-21-9-4-6-18(16-21)17-30-14-11-19(12-15-30)24(31)28-20-7-2-1-3-8-20/h4-6,9-10,13,16,19-20H,1-3,7-8,11-12,14-15,17H2,(H,28,31)(H,29,32)
InChIKeyVHLCOQBTWAJPDI-UHFFFAOYSA-N
XLogP4.76
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide (CID 118521968) is 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide is O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1)c1ncccc1Br.
What is the InChIKey of 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is VHLCOQBTWAJPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN4O2/c26-22-10-5-13-27-23(22)25(32)29-21-9-4-6-18(16-21)17-30-14-11-19(12-15-30)24(31)28-20-7-2-1-3-8-20/h4-6,9-10,13,16,19-20H,1-3,7-8,11-12,14-15,17H2,(H,28,31)(H,29,32).
What are the key properties of 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 118521968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).