(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

C24H29ClN4O3 — CID 58985189

IUPAC(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)c1
InChIInChI=1S/C24H29ClN4O3/c1-17-3-2-4-20(13-17)28-9-11-29(12-10-28)23(31)16-27-8-7-18(15-27)24(32)26-19-5-6-22(30)21(25)14-19/h2-6,13-14,18,30H,7-12,15-16H2,1H3,(H,26,32)/t18-/m1/s1
InChIKeyYXCDHIABYZHDBU-GOSISDBHSA-N
MW456.97 g/mol
LogP2.96
Rot. Bonds5

About (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 58985189) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID58985189
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILESCc1cccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)c1
InChIInChI=1S/C24H29ClN4O3/c1-17-3-2-4-20(13-17)28-9-11-29(12-10-28)23(31)16-27-8-7-18(15-27)24(32)26-19-5-6-22(30)21(25)14-19/h2-6,13-14,18,30H,7-12,15-16H2,1H3,(H,26,32)/t18-/m1/s1
InChIKeyYXCDHIABYZHDBU-GOSISDBHSA-N
XLogP2.96
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985201
(3R)-1-[2-[4-(4-bromophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 118721299
(3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 58985161
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-[4-(5-cyclopropylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 24996695
(3R)-N-(4-hydroxy-3-methylphenyl)-1-[2-oxo-2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 159500587
1-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24568541
N-(4-hydroxyphenyl)-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58985273
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 70837835
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-[4-(3-methylphenyl)piperazin-1-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 109004012
(3R)-N-(3,4-dihydroxyphenyl)-1-[2-[4-[4-(furan-3-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 70216240
(3S)-N-(4-hydroxyphenyl)-1-[2-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58985307

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 58985189) is (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is Cc1cccc(N2CCN(C(=O)CN3CC[C@@H](C(=O)Nc4ccc(O)c(Cl)c4)C3)CC2)c1.
What is the InChIKey of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
The InChIKey is YXCDHIABYZHDBU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-17-3-2-4-20(13-17)28-9-11-29(12-10-28)23(31)16-27-8-7-18(15-27)24(32)26-19-5-6-22(30)21(25)14-19/h2-6,13-14,18,30H,7-12,15-16H2,1H3,(H,26,32)/t18-/m1/s1.
What are the key properties of (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?
(3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 456.97 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-chloro-4-hydroxyphenyl)-1-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 58985189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).