(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid

C25H31N3O3 — CID 123443778

IUPAC(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(C(=O)O)CC[C@@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-18-8-9-19(2)23(16-18)26-12-14-27(15-13-26)24(29)22-17-28(25(30)31)11-10-21(22)20-6-4-3-5-7-20/h3-9,16,21-22H,10-15,17H2,1-2H3,(H,30,31)/t21-,22-/m1/s1
InChIKeyVJQWSYUXQRUPBS-FGZHOGPDSA-N
MW421.54 g/mol
LogP3.74
Rot. Bonds3

About (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid

(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 123443778) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID123443778
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(C(=O)O)CC[C@@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-18-8-9-19(2)23(16-18)26-12-14-27(15-13-26)24(29)22-17-28(25(30)31)11-10-21(22)20-6-4-3-5-7-20/h3-9,16,21-22H,10-15,17H2,1-2H3,(H,30,31)/t21-,22-/m1/s1
InChIKeyVJQWSYUXQRUPBS-FGZHOGPDSA-N
XLogP3.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
CID 123903127
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
[1-(4-methylbenzoyl)-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42825811
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
1-(2,5-dimethylphenyl)-4-[1-[(3R,4R)-4-phenylpyrrolidin-3-yl]ethenyl]piperazine
CID 59666150
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[2-[(4-methylphenyl)methyl]cyclopropyl]methanone
CID 161065319
[4-(2-methylphenyl)piperazin-1-yl]-(4-phenylpyrrolidin-3-yl)methanone
CID 42680025
(1-cyclopropylpiperidin-4-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 138993514

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid (CID 123443778) is (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid is Cc1ccc(C)c(N2CCN(C(=O)[C@@H]3CN(C(=O)O)CC[C@@H]3c3ccccc3)CC2)c1.
What is the InChIKey of (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is VJQWSYUXQRUPBS-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-8-9-19(2)23(16-18)26-12-14-27(15-13-26)24(29)22-17-28(25(30)31)11-10-21(22)20-6-4-3-5-7-20/h3-9,16,21-22H,10-15,17H2,1-2H3,(H,30,31)/t21-,22-/m1/s1.
What are the key properties of (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid?
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 421.54 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 123443778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).