(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone

C30H33N3O2 — CID 92872433

IUPAC(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccc5)CC4)c3)C2)cc1
InChIInChI=1S/C30H33N3O2/c1-23-12-14-24(15-13-23)29(34)33-16-6-9-27(22-33)25-7-5-8-26(21-25)30(35)32-19-17-31(18-20-32)28-10-3-2-4-11-28/h2-5,7-8,10-15,21,27H,6,9,16-20,22H2,1H3/t27-/m1/s1
InChIKeyIKWKOLYCUIACBN-HHHXNRCGSA-N
MW467.61 g/mol
LogP4.98
Rot. Bonds4

About (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone

(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone (PubChem CID 92872433) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
PubChem CID92872433
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccc5)CC4)c3)C2)cc1
InChIInChI=1S/C30H33N3O2/c1-23-12-14-24(15-13-23)29(34)33-16-6-9-27(22-33)25-7-5-8-26(21-25)30(35)32-19-17-31(18-20-32)28-10-3-2-4-11-28/h2-5,7-8,10-15,21,27H,6,9,16-20,22H2,1H3/t27-/m1/s1
InChIKeyIKWKOLYCUIACBN-HHHXNRCGSA-N
XLogP4.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
CID 92872414
N-benzyl-3-[1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 46333935
[4-(3-methylpiperidine-1-carbonyl)phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 109048199
(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
CID 92872419
4-[(3S)-1-(3-morpholin-4-ylbenzoyl)piperidin-3-yl]benzoic acid
CID 97187916
N-[(4-ethylphenyl)methyl]-3-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 92872462
N-methyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50789022
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
(4-morpholin-4-ylphenyl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 129355029
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone (CID 92872433) is (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccc5)CC4)c3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is IKWKOLYCUIACBN-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-23-12-14-24(15-13-23)29(34)33-16-6-9-27(22-33)25-7-5-8-26(21-25)30(35)32-19-17-31(18-20-32)28-10-3-2-4-11-28/h2-5,7-8,10-15,21,27H,6,9,16-20,22H2,1H3/t27-/m1/s1.
What are the key properties of (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone?
(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 467.61 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 92872433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).