(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride

C13H17Cl3FN3O — CID 154900922

IUPAC(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(Cl)cc1F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H15ClFN3O.2ClH/c14-9-1-2-11(10(15)5-9)17-13(19)18-4-3-8-6-16-7-12(8)18;;/h1-2,5,8,12,16H,3-4,6-7H2,(H,17,19);2*1H/t8-,12+;;/m0../s1
InChIKeyDAWBFUHBVJAEPS-PFFLJUHOSA-N
MW356.66 g/mol
LogP3.15
Rot. Bonds1

About (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride

(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride (PubChem CID 154900922) has the molecular formula C13H17Cl3FN3O and a molecular weight of 356.66 g/mol. Its IUPAC name is (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
PubChem CID154900922
Molecular FormulaC13H17Cl3FN3O
Molecular Weight356.66 g/mol
Exact Mass355.04
IUPAC Name(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(Cl)cc1F)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H15ClFN3O.2ClH/c14-9-1-2-11(10(15)5-9)17-13(19)18-4-3-8-6-16-7-12(8)18;;/h1-2,5,8,12,16H,3-4,6-7H2,(H,17,19);2*1H/t8-,12+;;/m0../s1
InChIKeyDAWBFUHBVJAEPS-PFFLJUHOSA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride with MolForge

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Related Compounds

N-(3,5-dichlorophenyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxamide
CID 107654343
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CID 118788669
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
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CID 156607909
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CID 43596677
(3aR,6aR)-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 133115117
1-[(4-chloro-2-fluorophenyl)carbamoyl]-5-oxopiperazine-2-carboxylic acid
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CID 17250026
N-(4-chloro-2-fluorophenyl)-3-hydroxypiperidine-1-carboxamide
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(3aS,6aS)-N-[2-(2-phenoxyethoxy)phenyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 118778108
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride?
The IUPAC name of (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride (CID 154900922) is (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride.
What is the SMILES notation for (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride?
The canonical SMILES for (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(Cl)cc1F)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride?
The InChIKey is DAWBFUHBVJAEPS-PFFLJUHOSA-N. The full InChI is InChI=1S/C13H15ClFN3O.2ClH/c14-9-1-2-11(10(15)5-9)17-13(19)18-4-3-8-6-16-7-12(8)18;;/h1-2,5,8,12,16H,3-4,6-7H2,(H,17,19);2*1H/t8-,12+;;/m0../s1.
What are the key properties of (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride?
(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride has a molecular weight of 356.66 g/mol, XLogP of 3.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride is sourced from PubChem (CID 154900922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).