4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide

C32H36FN5O — CID 23509675

IUPAC4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C32H36FN5O/c33-29-11-9-25(10-12-29)19-26-13-15-36(16-14-26)23-31-24-38(18-17-37(31)22-27-5-2-1-3-6-27)32(39)35-30-8-4-7-28(20-30)21-34/h1-12,20,26,31H,13-19,22-24H2,(H,35,39)
InChIKeyITQSWZZMLHFAPE-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.37
Rot. Bonds7

About 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide

4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide (PubChem CID 23509675) has the molecular formula C32H36FN5O and a molecular weight of 525.67 g/mol. Its IUPAC name is 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
PubChem CID23509675
Molecular FormulaC32H36FN5O
Molecular Weight525.67 g/mol
Exact Mass525.29
IUPAC Name4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C32H36FN5O/c33-29-11-9-25(10-12-29)19-26-13-15-36(16-14-26)23-31-24-38(18-17-37(31)22-27-5-2-1-3-6-27)32(39)35-30-8-4-7-28(20-30)21-34/h1-12,20,26,31H,13-19,22-24H2,(H,35,39)
InChIKeyITQSWZZMLHFAPE-UHFFFAOYSA-N
XLogP5.37
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoyl]piperazine-1-carboxylic acid
CID 70198251
N-(3-cyanophenyl)-3-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 57033769
4-acetyl-N-(3-acetylphenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide
CID 23509665
1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea
CID 11081509
N-(3-cyanophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 72904530
2-[(3R)-1-benzylpyrrolidin-3-yl]-N-(3-cyanophenyl)acetamide
CID 95784747
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 91479957
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357
3-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)azetidine-1-carboxamide
CID 67082537
(2R)-2-(4-benzylpiperidin-1-yl)-N-(3-cyanophenyl)propanamide
CID 2535656

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide (CID 23509675) is 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide is N#Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1.
What is the InChIKey of 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide?
The InChIKey is ITQSWZZMLHFAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O/c33-29-11-9-25(10-12-29)19-26-13-15-36(16-14-26)23-31-24-38(18-17-37(31)22-27-5-2-1-3-6-27)32(39)35-30-8-4-7-28(20-30)21-34/h1-12,20,26,31H,13-19,22-24H2,(H,35,39).
What are the key properties of 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide?
4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide has a molecular weight of 525.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(3-cyanophenyl)-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 23509675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).