(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid

C30H28FNO3 — CID 151736414

IUPAC(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(CCC#Cc2ccc(F)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28FNO3/c31-26-17-15-22(16-18-26)9-7-8-10-23-19-20-32(27(21-23)30(34)35)29(33)28(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-6,11-18,23,27-28H,8,10,19-21H2,(H,34,35)/t23?,27-/m0/s1
InChIKeyRLPVPCHAXNBPGB-JVHFYALYSA-N
MW469.56 g/mol
LogP5.48
Rot. Bonds6

About (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid

(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid (PubChem CID 151736414) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid
PubChem CID151736414
Molecular FormulaC30H28FNO3
Molecular Weight469.56 g/mol
Exact Mass469.21
IUPAC Name(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(CCC#Cc2ccc(F)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28FNO3/c31-26-17-15-22(16-18-26)9-7-8-10-23-19-20-32(27(21-23)30(34)35)29(33)28(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-6,11-18,23,27-28H,8,10,19-21H2,(H,34,35)/t23?,27-/m0/s1
InChIKeyRLPVPCHAXNBPGB-JVHFYALYSA-N
XLogP5.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid
CID 71668042
methyl (3S)-2-(2,2-diphenylacetyl)-5-[3-(4-fluorophenyl)prop-2-ynoxy]-6-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 121354456
1-(2-amino-3-phenylpropanoyl)-4-propylpiperidine-2-carboxylic acid
CID 18446235
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
CID 118275035
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
4-ethyl-1-(1-ethylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 114427000
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
(2S)-N-cyclopropyl-1-(2,2-diphenylacetyl)piperazine-2-carboxamide
CID 95725760
dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate
CID 57273539
1-(4-fluorophenyl)-4-(4-phenylbut-3-ynylsulfonyl)piperazine
CID 141149155

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid (CID 151736414) is (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CC(CCC#Cc2ccc(F)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid?
The InChIKey is RLPVPCHAXNBPGB-JVHFYALYSA-N. The full InChI is InChI=1S/C30H28FNO3/c31-26-17-15-22(16-18-26)9-7-8-10-23-19-20-32(27(21-23)30(34)35)29(33)28(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-6,11-18,23,27-28H,8,10,19-21H2,(H,34,35)/t23?,27-/m0/s1.
What are the key properties of (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid?
(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid has a molecular weight of 469.56 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 151736414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).