N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride

C21H25Cl2N3O2 — CID 120746438

IUPACN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride
SMILESCC(=O)NC(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H24ClN3O2.ClH/c1-14(26)24-20(16-7-9-17(22)10-8-16)11-21(27)25-12-18(19(23)13-25)15-5-3-2-4-6-15;/h2-10,18-20H,11-13,23H2,1H3,(H,24,26);1H/t18-,19+,20?;/m0./s1
InChIKeyYIEAVLKHFKPHDO-GOHIFREVSA-N
MW422.36 g/mol
LogP3.28
Rot. Bonds5

About N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride

N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride (PubChem CID 120746438) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride
PubChem CID120746438
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC NameN-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride
SMILESCC(=O)NC(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C21H24ClN3O2.ClH/c1-14(26)24-20(16-7-9-17(22)10-8-16)11-21(27)25-12-18(19(23)13-25)15-5-3-2-4-6-15;/h2-10,18-20H,11-13,23H2,1H3,(H,24,26);1H/t18-,19+,20?;/m0./s1
InChIKeyYIEAVLKHFKPHDO-GOHIFREVSA-N
XLogP3.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride?
The IUPAC name of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride (CID 120746438) is N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride.
What is the SMILES notation for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride?
The canonical SMILES for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride is CC(=O)NC(CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride?
The InChIKey is YIEAVLKHFKPHDO-GOHIFREVSA-N. The full InChI is InChI=1S/C21H24ClN3O2.ClH/c1-14(26)24-20(16-7-9-17(22)10-8-16)11-21(27)25-12-18(19(23)13-25)15-5-3-2-4-6-15;/h2-10,18-20H,11-13,23H2,1H3,(H,24,26);1H/t18-,19+,20?;/m0./s1.
What are the key properties of N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride?
N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride has a molecular weight of 422.36 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-(4-chlorophenyl)-3-oxopropyl]acetamide;hydrochloride is sourced from PubChem (CID 120746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).