N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide

C21H27BrClN3O3 — CID 17119139

IUPACN-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
SMILESCC(C)(C)N1CC(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3Cl)CC2)CC1=O
InChIInChI=1S/C21H27BrClN3O3/c1-21(2,3)26-12-14(10-18(26)27)20(29)25-8-6-13(7-9-25)19(28)24-17-5-4-15(22)11-16(17)23/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,24,28)
InChIKeyDHHNZLWJWCULQI-UHFFFAOYSA-N
MW484.82 g/mol
LogP3.93
Rot. Bonds3

About N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide

N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide (PubChem CID 17119139) has the molecular formula C21H27BrClN3O3 and a molecular weight of 484.82 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
PubChem CID17119139
Molecular FormulaC21H27BrClN3O3
Molecular Weight484.82 g/mol
Exact Mass483.09
IUPAC NameN-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
SMILESCC(C)(C)N1CC(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3Cl)CC2)CC1=O
InChIInChI=1S/C21H27BrClN3O3/c1-21(2,3)26-12-14(10-18(26)27)20(29)25-8-6-13(7-9-25)19(28)24-17-5-4-15(22)11-16(17)23/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,24,28)
InChIKeyDHHNZLWJWCULQI-UHFFFAOYSA-N
XLogP3.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.82
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 17118875
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 17118887
N-(2-butan-2-ylphenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17119046
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-pyridin-3-ylpiperidine-4-carboxamide
CID 17118953
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 17118877
N-(4-bromo-2-methylphenyl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118645
(3S)-N-(4-bromophenyl)-1-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 9352311
4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
CID 108534461
N-(2,4-dibromophenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55528235
N-(4-bromo-2-chlorophenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 17082692
1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 17118927
(3S)-N-(4-bromo-2-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260449

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide (CID 17119139) is N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide is CC(C)(C)N1CC(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3Cl)CC2)CC1=O.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide?
The InChIKey is DHHNZLWJWCULQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrClN3O3/c1-21(2,3)26-12-14(10-18(26)27)20(29)25-8-6-13(7-9-25)19(28)24-17-5-4-15(22)11-16(17)23/h4-5,11,13-14H,6-10,12H2,1-3H3,(H,24,28).
What are the key properties of N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide?
N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide has a molecular weight of 484.82 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 17119139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).