N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide

C32H28FN5O2 — CID 56653761

IUPACN-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(-c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C32H28FN5O2/c33-29-12-5-25(6-13-29)22-37-15-17-38(18-16-37)32(40)28-11-14-30(35-21-28)26-7-9-27(10-8-26)31(39)36-20-24-3-1-23(19-34)2-4-24/h1-14,21H,15-18,20,22H2,(H,36,39)
InChIKeyPTFCCBDWBUWRTB-UHFFFAOYSA-N
MW533.61 g/mol
LogP4.65
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide

N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide (PubChem CID 56653761) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide
PubChem CID56653761
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC NameN-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide
SMILESN#Cc1ccc(CNC(=O)c2ccc(-c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1
InChIInChI=1S/C32H28FN5O2/c33-29-12-5-25(6-13-29)22-37-15-17-38(18-16-37)32(40)28-11-14-30(35-21-28)26-7-9-27(10-8-26)31(39)36-20-24-3-1-23(19-34)2-4-24/h1-14,21H,15-18,20,22H2,(H,36,39)
InChIKeyPTFCCBDWBUWRTB-UHFFFAOYSA-N
XLogP4.65
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide (CID 56653761) is N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide is N#Cc1ccc(CNC(=O)c2ccc(-c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide?
The InChIKey is PTFCCBDWBUWRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c33-29-12-5-25(6-13-29)22-37-15-17-38(18-16-37)32(40)28-11-14-30(35-21-28)26-7-9-27(10-8-26)31(39)36-20-24-3-1-23(19-34)2-4-24/h1-14,21H,15-18,20,22H2,(H,36,39).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide?
N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide has a molecular weight of 533.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 56653761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).