N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide

C28H34Cl2N4O3 — CID 12003723

IUPACN-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide
SMILESO=C(COc1ccc(Cl)cc1NC(=O)C1CCCNC1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N4O3/c29-20-5-3-18(4-6-20)16-34-23-8-9-24(34)14-22(13-23)32-27(35)17-37-26-10-7-21(30)12-25(26)33-28(36)19-2-1-11-31-15-19/h3-7,10,12,19,22-24,31H,1-2,8-9,11,13-17H2,(H,32,35)(H,33,36)/t19?,22?,23-,24+
InChIKeyCEXPFVVVSHCGMS-NOMONSILSA-N
MW545.51 g/mol
LogP4.62
Rot. Bonds8

About N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide

N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide (PubChem CID 12003723) has the molecular formula C28H34Cl2N4O3 and a molecular weight of 545.51 g/mol. Its IUPAC name is N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide
PubChem CID12003723
Molecular FormulaC28H34Cl2N4O3
Molecular Weight545.51 g/mol
Exact Mass544.20
IUPAC NameN-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide
SMILESO=C(COc1ccc(Cl)cc1NC(=O)C1CCCNC1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C28H34Cl2N4O3/c29-20-5-3-18(4-6-20)16-34-23-8-9-24(34)14-22(13-23)32-27(35)17-37-26-10-7-21(30)12-25(26)33-28(36)19-2-1-11-31-15-19/h3-7,10,12,19,22-24,31H,1-2,8-9,11,13-17H2,(H,32,35)(H,33,36)/t19?,22?,23-,24+
InChIKeyCEXPFVVVSHCGMS-NOMONSILSA-N
XLogP4.62
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide with MolForge

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Related Compounds

2-(2-amino-4-chlorophenoxy)-N-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68821618
5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]benzoic acid;5-chloro-2-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]-N,N-dimethylbenzamide
CID 87711445
N-(5-chloro-2-ethoxyphenyl)pyrrolidine-3-carboxamide
CID 63005433
3-[[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 68820948
(3S)-N-(5-chloro-2-fluorophenyl)piperidine-3-carboxamide
CID 81124041
(3R)-N-[5-chloro-2-(2-ethoxyethoxy)phenyl]pyrrolidine-3-carboxamide
CID 124683819
N-(2-bromo-4-chlorophenyl)piperidine-3-carboxamide
CID 81263705
N-(5-chloro-2,4-dimethoxyphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265918
N-(5-chloro-2-ethoxyphenyl)piperidine-4-carboxamide
CID 54862625
2-(2-bromo-4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 24504200
N-pyrrolidin-3-yl-2-(2,4,5-trichlorophenoxy)acetamide
CID 119453282
(3S)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 29294269

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide (CID 12003723) is N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide is O=C(COc1ccc(Cl)cc1NC(=O)C1CCCNC1)NC1C[C@H]2CC[C@@H](C1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide?
The InChIKey is CEXPFVVVSHCGMS-NOMONSILSA-N. The full InChI is InChI=1S/C28H34Cl2N4O3/c29-20-5-3-18(4-6-20)16-34-23-8-9-24(34)14-22(13-23)32-27(35)17-37-26-10-7-21(30)12-25(26)33-28(36)19-2-1-11-31-15-19/h3-7,10,12,19,22-24,31H,1-2,8-9,11,13-17H2,(H,32,35)(H,33,36)/t19?,22?,23-,24+.
What are the key properties of N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide?
N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide has a molecular weight of 545.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-[[(1S,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethoxy]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 12003723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).