(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide

C27H28N4O — CID 9398852

IUPAC(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O/c1-21-7-13-25(14-8-21)29-27(32)26(24-5-3-2-4-6-24)31-17-15-30(16-18-31)20-23-11-9-22(19-28)10-12-23/h2-14,26H,15-18,20H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyQSZFWEFCOAYFHS-SANMLTNESA-N
MW424.55 g/mol
LogP4.36
Rot. Bonds6

About (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide

(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide (PubChem CID 9398852) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
PubChem CID9398852
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O/c1-21-7-13-25(14-8-21)29-27(32)26(24-5-3-2-4-6-24)31-17-15-30(16-18-31)20-23-11-9-22(19-28)10-12-23/h2-14,26H,15-18,20H2,1H3,(H,29,32)/t26-/m0/s1
InChIKeyQSZFWEFCOAYFHS-SANMLTNESA-N
XLogP4.36
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N,2-diphenylacetamide
CID 46667188
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-phenylpropanamide
CID 55498344
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 55355595
(2S)-N-(4-methylphenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylacetamide
CID 30735407
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348711
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348715
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide
CID 16597867
N-(4-methylphenyl)-2-phenyl-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetamide
CID 17459059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide (CID 9398852) is (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide?
The InChIKey is QSZFWEFCOAYFHS-SANMLTNESA-N. The full InChI is InChI=1S/C27H28N4O/c1-21-7-13-25(14-8-21)29-27(32)26(24-5-3-2-4-6-24)31-17-15-30(16-18-31)20-23-11-9-22(19-28)10-12-23/h2-14,26H,15-18,20H2,1H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide?
(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide has a molecular weight of 424.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-(4-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 9398852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).