1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone

C30H31N5O2 — CID 143536850

IUPAC1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(-c3ccc(CCN4CCN(C(=O)c5ccccc5)C[C@H]4C)cc3)nn2)cc1
InChIInChI=1S/C30H31N5O2/c1-22-20-34(30(37)27-6-4-3-5-7-27)19-18-33(22)17-16-24-8-10-26(11-9-24)29-21-35(32-31-29)28-14-12-25(13-15-28)23(2)36/h3-15,21-22H,16-20H2,1-2H3/t22-/m1/s1
InChIKeyNRSPOLPLAUWFQS-JOCHJYFZSA-N
MW493.61 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone

1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone (PubChem CID 143536850) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone
PubChem CID143536850
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(-n2cc(-c3ccc(CCN4CCN(C(=O)c5ccccc5)C[C@H]4C)cc3)nn2)cc1
InChIInChI=1S/C30H31N5O2/c1-22-20-34(30(37)27-6-4-3-5-7-27)19-18-33(22)17-16-24-8-10-26(11-9-24)29-21-35(32-31-29)28-14-12-25(13-15-28)23(2)36/h3-15,21-22H,16-20H2,1-2H3/t22-/m1/s1
InChIKeyNRSPOLPLAUWFQS-JOCHJYFZSA-N
XLogP4.53
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone with MolForge

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Related Compounds

(3,4-dichlorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658142
(3,4-difluorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658185
(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 110658186
[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110658125
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[4-(2-methyltetrazol-5-yl)phenyl]ethane-1,2-dione
CID 69413754
2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 110658203
4-[1-(4-hydroxyphenyl)triazol-4-yl]benzoic acid
CID 82367374
methyl 4-[1-(4-methoxycarbonylphenyl)triazol-4-yl]benzoate
CID 102197872
(2S)-4-(1-methyl-6-oxopyridine-3-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124953550
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone (CID 143536850) is 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone is CC(=O)c1ccc(-n2cc(-c3ccc(CCN4CCN(C(=O)c5ccccc5)C[C@H]4C)cc3)nn2)cc1.
What is the InChIKey of 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone?
The InChIKey is NRSPOLPLAUWFQS-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-22-20-34(30(37)27-6-4-3-5-7-27)19-18-33(22)17-16-24-8-10-26(11-9-24)29-21-35(32-31-29)28-14-12-25(13-15-28)23(2)36/h3-15,21-22H,16-20H2,1-2H3/t22-/m1/s1.
What are the key properties of 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone?
1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone has a molecular weight of 493.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethyl]phenyl]triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 143536850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).