N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide

C31H31FN6O3 — CID 56650668

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H31FN6O3/c32-26-8-5-24(6-9-26)30(40)37-15-17-38(18-16-37)31(41)25-7-10-28(34-20-25)29(39)35-27-11-13-36(14-12-27)21-23-3-1-22(19-33)2-4-23/h1-10,20,27H,11-18,21H2,(H,35,39)
InChIKeyRXZOTKZCZZFCCH-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.08
Rot. Bonds6

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 56650668) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID56650668
Molecular FormulaC31H31FN6O3
Molecular Weight554.63 g/mol
Exact Mass554.24
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H31FN6O3/c32-26-8-5-24(6-9-26)30(40)37-15-17-38(18-16-37)31(41)25-7-10-28(34-20-25)29(39)35-27-11-13-36(14-12-27)21-23-3-1-22(19-33)2-4-23/h1-10,20,27H,11-18,21H2,(H,35,39)
InChIKeyRXZOTKZCZZFCCH-UHFFFAOYSA-N
XLogP3.08
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide (CID 56650668) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(C(=O)c5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is RXZOTKZCZZFCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c32-26-8-5-24(6-9-26)30(40)37-15-17-38(18-16-37)31(41)25-7-10-28(34-20-25)29(39)35-27-11-13-36(14-12-27)21-23-3-1-22(19-33)2-4-23/h1-10,20,27H,11-18,21H2,(H,35,39).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 56650668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).