3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

C23H27ClFN5O3 — CID 58985234

IUPAC3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
SMILESNC1(C(=O)Nc2ccc(O)c(F)c2)CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C23H27ClFN5O3/c24-16-2-1-3-18(12-16)29-8-10-30(11-9-29)21(32)14-28-7-6-23(26,15-28)22(33)27-17-4-5-20(31)19(25)13-17/h1-5,12-13,31H,6-11,14-15,26H2,(H,27,33)
InChIKeyJHKRGAIHMJLREO-UHFFFAOYSA-N
MW475.95 g/mol
LogP1.88
Rot. Bonds5

About 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 58985234) has the molecular formula C23H27ClFN5O3 and a molecular weight of 475.95 g/mol. Its IUPAC name is 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
PubChem CID58985234
Molecular FormulaC23H27ClFN5O3
Molecular Weight475.95 g/mol
Exact Mass475.18
IUPAC Name3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
SMILESNC1(C(=O)Nc2ccc(O)c(F)c2)CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C23H27ClFN5O3/c24-16-2-1-3-18(12-16)29-8-10-30(11-9-29)21(32)14-28-7-6-23(26,15-28)22(33)27-17-4-5-20(31)19(25)13-17/h1-5,12-13,31H,6-11,14-15,26H2,(H,27,33)
InChIKeyJHKRGAIHMJLREO-UHFFFAOYSA-N
XLogP1.88
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 109003218
N-(3-chloro-4-fluorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108990187
N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 91097351
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 16909259
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
N-(3,4-difluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950492
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985189
N-(5-chloro-2-fluorophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]acetamide
CID 8530050
(4-chloro-2-fluorophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 8967500
N-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 113078225
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]morpholin-3-one
CID 136538299

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide (CID 58985234) is 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide is NC1(C(=O)Nc2ccc(O)c(F)c2)CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is JHKRGAIHMJLREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O3/c24-16-2-1-3-18(12-16)29-8-10-30(11-9-29)21(32)14-28-7-6-23(26,15-28)22(33)27-17-4-5-20(31)19(25)13-17/h1-5,12-13,31H,6-11,14-15,26H2,(H,27,33).
What are the key properties of 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?
3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 475.95 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluoro-4-hydroxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58985234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).