N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide

C26H30F3N5O3 — CID 29104463

IUPACN-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
SMILESCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H30F3N5O3/c1-18-5-2-3-8-21(18)31-23(35)16-22-25(37)30-9-10-34(22)24(36)17-32-11-13-33(14-12-32)20-7-4-6-19(15-20)26(27,28)29/h2-8,15,22H,9-14,16-17H2,1H3,(H,30,37)(H,31,35)/t22-/m0/s1
InChIKeyVKOYZWVECXNOBN-QFIPXVFZSA-N
MW517.55 g/mol
LogP2.49
Rot. Bonds6

About N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide

N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide (PubChem CID 29104463) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
PubChem CID29104463
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC NameN-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
SMILESCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H30F3N5O3/c1-18-5-2-3-8-21(18)31-23(35)16-22-25(37)30-9-10-34(22)24(36)17-32-11-13-33(14-12-32)20-7-4-6-19(15-20)26(27,28)29/h2-8,15,22H,9-14,16-17H2,1H3,(H,30,37)(H,31,35)/t22-/m0/s1
InChIKeyVKOYZWVECXNOBN-QFIPXVFZSA-N
XLogP2.49
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-[(2R)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
CID 94859731
N-(4-bromophenyl)-2-[3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide
CID 16653838
2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2-methylphenyl)acetamide
CID 16653945
2-[(2S)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 30468129
2-[(2S)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 98293565
N-(2,4-dimethylphenyl)-2-[(2R)-1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468063
2-[(2S)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 30468309
N-(2-methoxyphenyl)-2-[(2S)-3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 30468187
N-(2,4-dimethylphenyl)-2-[1-[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43832397
2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-ethylphenyl)acetamide
CID 43854117
N-(2,4-dimethylphenyl)-2-[3-oxo-1-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43832398
N-(2-methoxyphenyl)-2-[(2R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468207

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
The IUPAC name of N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide (CID 29104463) is N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide is Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
The InChIKey is VKOYZWVECXNOBN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-18-5-2-3-8-21(18)31-23(35)16-22-25(37)30-9-10-34(22)24(36)17-32-11-13-33(14-12-32)20-7-4-6-19(15-20)26(27,28)29/h2-8,15,22H,9-14,16-17H2,1H3,(H,30,37)(H,31,35)/t22-/m0/s1.
What are the key properties of N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide?
N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide has a molecular weight of 517.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(2S)-3-oxo-1-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 29104463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).