1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide

C23H25BrN4O3 — CID 52909375

IUPAC1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)CC1
InChIInChI=1S/C23H25BrN4O3/c24-17-2-1-3-20(13-17)28-14-16(12-21(28)29)23(31)26-18-4-6-19(7-5-18)27-10-8-15(9-11-27)22(25)30/h1-7,13,15-16H,8-12,14H2,(H2,25,30)(H,26,31)/t16-/m0/s1
InChIKeyWQECUSYPKFTMLD-INIZCTEOSA-N
MW485.38 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide

1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 52909375) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide
PubChem CID52909375
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Name1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)CC1
InChIInChI=1S/C23H25BrN4O3/c24-17-2-1-3-20(13-17)28-14-16(12-21(28)29)23(31)26-18-4-6-19(7-5-18)27-10-8-15(9-11-27)22(25)30/h1-7,13,15-16H,8-12,14H2,(H2,25,30)(H,26,31)/t16-/m0/s1
InChIKeyWQECUSYPKFTMLD-INIZCTEOSA-N
XLogP3.14
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
1-(3-bromophenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113190290
1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
1-(3-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113188155
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55582549
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
(3S)-1-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 25332767
(3R)-1-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 25344191
1-(3-bromophenyl)-N-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42952948
1-(3-bromophenyl)-5-oxo-N-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 42890520
(3S)-1-(3-bromophenyl)-N'-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 52501833

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide (CID 52909375) is 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Br)c4)C3)cc2)CC1.
What is the InChIKey of 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is WQECUSYPKFTMLD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c24-17-2-1-3-20(13-17)28-14-16(12-21(28)29)23(31)26-18-4-6-19(7-5-18)27-10-8-15(9-11-27)22(25)30/h1-7,13,15-16H,8-12,14H2,(H2,25,30)(H,26,31)/t16-/m0/s1.
What are the key properties of 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide?
1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 485.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3S)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 52909375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).