N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide

C18H22Cl2N2O — CID 11588392

IUPACN-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESO=C(c1cccc(Cl)c1Cl)N(C1C[C@H]2CC[C@H]2C1)[C@H]1CCNC1
InChIInChI=1S/C18H22Cl2N2O/c19-16-3-1-2-15(17(16)20)18(23)22(13-6-7-21-10-13)14-8-11-4-5-12(11)9-14/h1-3,11-14,21H,4-10H2/t11-,12+,13-,14?/m0/s1
InChIKeyGWRMYHJREKXDLX-WJLOJVBCSA-N
MW353.29 g/mol
LogP3.99
Rot. Bonds3

About N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide

N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide (PubChem CID 11588392) has the molecular formula C18H22Cl2N2O and a molecular weight of 353.29 g/mol. Its IUPAC name is N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
PubChem CID11588392
Molecular FormulaC18H22Cl2N2O
Molecular Weight353.29 g/mol
Exact Mass352.11
IUPAC NameN-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
SMILESO=C(c1cccc(Cl)c1Cl)N(C1C[C@H]2CC[C@H]2C1)[C@H]1CCNC1
InChIInChI=1S/C18H22Cl2N2O/c19-16-3-1-2-15(17(16)20)18(23)22(13-6-7-21-10-13)14-8-11-4-5-12(11)9-14/h1-3,11-14,21H,4-10H2/t11-,12+,13-,14?/m0/s1
InChIKeyGWRMYHJREKXDLX-WJLOJVBCSA-N
XLogP3.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dichloro-N-(2-cyclopropylethyl)-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 46883498
2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 79688100
2-cyclobutyl-N-cyclopentyl-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 68913357
2,3-dichloro-N-[1-[methyl(pyrrolidin-3-yl)amino]-1-oxopropan-2-yl]benzamide
CID 119553991
N-cycloheptyl-N-[(3R)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 11631726
2-chloro-3-methyl-N-(2-methylpropyl)-N-pyrrolidin-3-ylbenzamide
CID 72810882
N-(2-bicyclo[2.2.1]heptanyl)-N-[(3S)-pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 11610012
2-chloro-N-ethyl-N-piperidin-3-ylbenzamide
CID 63638302
N-(azepan-4-yl)-2-chloro-N-methylbenzamide
CID 104974708
N-[1-(2,3-dichlorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 114079689
3,4-dichloro-2-methyl-N-(2-methylpropyl)-N-pyrrolidin-3-ylbenzamide
CID 11427456
N-(2-bicyclo[2.2.1]heptanyl)-4-chloro-2-methoxy-N-pyrrolidin-3-ylbenzamide
CID 72991368

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide (CID 11588392) is N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide is O=C(c1cccc(Cl)c1Cl)N(C1C[C@H]2CC[C@H]2C1)[C@H]1CCNC1.
What is the InChIKey of N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide?
The InChIKey is GWRMYHJREKXDLX-WJLOJVBCSA-N. The full InChI is InChI=1S/C18H22Cl2N2O/c19-16-3-1-2-15(17(16)20)18(23)22(13-6-7-21-10-13)14-8-11-4-5-12(11)9-14/h1-3,11-14,21H,4-10H2/t11-,12+,13-,14?/m0/s1.
What are the key properties of N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide?
N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide has a molecular weight of 353.29 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-bicyclo[3.2.0]heptanyl]-2,3-dichloro-N-[(3S)-pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 11588392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).