5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C31H32BrF3N6O — CID 59427616

IUPAC5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C31H32BrF3N6O/c32-28-17-25(30(42)38-19-23-5-7-26(8-6-23)31(33,34)35)20-37-29(28)41-15-13-40(14-16-41)27-9-11-39(12-10-27)21-24-3-1-22(18-36)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,38,42)
InChIKeyJLDBQSPQLARPLU-UHFFFAOYSA-N
MW641.54 g/mol
LogP5.45
Rot. Bonds7

About 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59427616) has the molecular formula C31H32BrF3N6O and a molecular weight of 641.54 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59427616
Molecular FormulaC31H32BrF3N6O
Molecular Weight641.54 g/mol
Exact Mass640.18
IUPAC Name5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C31H32BrF3N6O/c32-28-17-25(30(42)38-19-23-5-7-26(8-6-23)31(33,34)35)20-37-29(28)41-15-13-40(14-16-41)27-9-11-39(12-10-27)21-24-3-1-22(18-36)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,38,42)
InChIKeyJLDBQSPQLARPLU-UHFFFAOYSA-N
XLogP5.45
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 59427616) is 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Br)CC3)CC2)cc1.
What is the InChIKey of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is JLDBQSPQLARPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrF3N6O/c32-28-17-25(30(42)38-19-23-5-7-26(8-6-23)31(33,34)35)20-37-29(28)41-15-13-40(14-16-41)27-9-11-39(12-10-27)21-24-3-1-22(18-36)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,38,42).
What are the key properties of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 641.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).