2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

C27H35N3O3 — CID 25313080

IUPAC2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c31-26(19-22-7-3-1-4-8-22)30-14-12-23(20-27(32)33)24(21-30)11-13-28-15-17-29(18-16-28)25-9-5-2-6-10-25/h1-10,23-24H,11-21H2,(H,32,33)/t23-,24-/m0/s1
InChIKeySPLLSTZZZRRJMG-ZEQRLZLVSA-N
MW449.60 g/mol
LogP3.38
Rot. Bonds8

About 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313080) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
PubChem CID25313080
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H35N3O3/c31-26(19-22-7-3-1-4-8-22)30-14-12-23(20-27(32)33)24(21-30)11-13-28-15-17-29(18-16-28)25-9-5-2-6-10-25/h1-10,23-24H,11-21H2,(H,32,33)/t23-,24-/m0/s1
InChIKeySPLLSTZZZRRJMG-ZEQRLZLVSA-N
XLogP3.38
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

2-[2-[(4-Acetyl-3-cyclopropyl-2,3-dihydroquinoxalin-1-yl)methyl]phenyl]acetic acid
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(4aS,8R,8aS)-2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
CID 24747512
3-{[4-(2-tert-Butylphenyl)piperazin-1-yl]carbonyl}adamantane-1-carboxylic acid
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1-(4-Fluorophenyl)-4-{[1-(phenylacetyl)-4-piperidinyl]carbonyl}piperazine
CID 1075551
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 25313370
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
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Valeryl fentanyl carboxy metabolite
CID 56672265
9-Oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
2,2-Diphenyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1363911
1-[[10-Hydroxy-7-(2-phenylacetyl)-7-azaspiro[4.5]decan-10-yl]methyl]-4-phenylpiperazin-2-one
CID 166631622
(S)-1-(2,2-diphenylacetyl)-4-phenylpiperazine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid (CID 25313080) is 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is SPLLSTZZZRRJMG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H35N3O3/c31-26(19-22-7-3-1-4-8-22)30-14-12-23(20-27(32)33)24(21-30)11-13-28-15-17-29(18-16-28)25-9-5-2-6-10-25/h1-10,23-24H,11-21H2,(H,32,33)/t23-,24-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 449.60 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).