2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide

C29H33F2N3O2 — CID 51031485

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(CCO)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H33F2N3O2/c1-21-2-4-22(5-3-21)20-32-29(36)27(14-19-35)33-15-17-34(18-16-33)28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h2-13,27-28,35H,14-20H2,1H3,(H,32,36)
InChIKeyYBNLXZJYTLFPEK-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.05
Rot. Bonds9

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 51031485) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide
PubChem CID51031485
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(CCO)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C29H33F2N3O2/c1-21-2-4-22(5-3-21)20-32-29(36)27(14-19-35)33-15-17-34(18-16-33)28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h2-13,27-28,35H,14-20H2,1H3,(H,32,36)
InChIKeyYBNLXZJYTLFPEK-UHFFFAOYSA-N
XLogP4.05
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide
CID 51031187
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
4-amino-N-[(4-fluorophenyl)methyl]-2-(4-phenylpiperazin-1-yl)butanamide
CID 10571202
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 78877519
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 162659523
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 110880118
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
2-(4-fluorophenyl)-N-[[4-(hydroxymethyl)phenyl]methyl]-2-piperidin-1-ylacetamide
CID 131937524
4-[(4-fluorophenyl)-(4-methylphenyl)methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]piperidine-1-carboxamide
CID 170231425
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide (CID 51031485) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)C(CCO)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is YBNLXZJYTLFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c1-21-2-4-22(5-3-21)20-32-29(36)27(14-19-35)33-15-17-34(18-16-33)28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h2-13,27-28,35H,14-20H2,1H3,(H,32,36).
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 493.60 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-4-hydroxy-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 51031485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).