(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride

C19H26Cl3N3O2 — CID 67916906

IUPAC(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
InChIInChI=1S/C19H25Cl2N3O2.ClH/c20-16-4-3-13(9-17(16)21)10-18(25)24-8-5-14(19(22)26)11-15(24)12-23-6-1-2-7-23;/h3-4,9,14-15H,1-2,5-8,10-12H2,(H2,22,26);1H/t14-,15+;/m0./s1
InChIKeyNOTGJVPPHLJYEK-LDXVYITESA-N
MW434.80 g/mol
LogP3.15
Rot. Bonds5

About (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride

(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 67916906) has the molecular formula C19H26Cl3N3O2 and a molecular weight of 434.80 g/mol. Its IUPAC name is (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
PubChem CID67916906
Molecular FormulaC19H26Cl3N3O2
Molecular Weight434.80 g/mol
Exact Mass433.11
IUPAC Name(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
SMILESCl.NC(=O)[C@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1
InChIInChI=1S/C19H25Cl2N3O2.ClH/c20-16-4-3-13(9-17(16)21)10-18(25)24-8-5-14(19(22)26)11-15(24)12-23-6-1-2-7-23;/h3-4,9,14-15H,1-2,5-8,10-12H2,(H2,22,26);1H/t14-,15+;/m0./s1
InChIKeyNOTGJVPPHLJYEK-LDXVYITESA-N
XLogP3.15
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853
but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
CID 67916880
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
CID 67916678
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride?
The IUPAC name of (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride (CID 67916906) is (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride is Cl.NC(=O)[C@H]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](CN2CCCC2)C1.
What is the InChIKey of (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride?
The InChIKey is NOTGJVPPHLJYEK-LDXVYITESA-N. The full InChI is InChI=1S/C19H25Cl2N3O2.ClH/c20-16-4-3-13(9-17(16)21)10-18(25)24-8-5-14(19(22)26)11-15(24)12-23-6-1-2-7-23;/h3-4,9,14-15H,1-2,5-8,10-12H2,(H2,22,26);1H/t14-,15+;/m0./s1.
What are the key properties of (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride?
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 434.80 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 67916906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).