(3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide

C20H19F4N3O — CID 54675117

IUPAC(3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C20H19F4N3O/c21-13-3-1-4-14(9-13)25-19(28)15-8-7-12-10-27(11-16(12)15)18-6-2-5-17(26-18)20(22,23)24/h1-6,9,12,15-16H,7-8,10-11H2,(H,25,28)/t12-,15+,16+/m1/s1
InChIKeyCAWGGCFGVATPRU-KCXAZCMYSA-N
MW393.38 g/mol
LogP4.34
Rot. Bonds3

About (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide

(3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide (PubChem CID 54675117) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide.

Molecular Properties

Compound Name(3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide
PubChem CID54675117
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC Name(3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21
InChIInChI=1S/C20H19F4N3O/c21-13-3-1-4-14(9-13)25-19(28)15-8-7-12-10-27(11-16(12)15)18-6-2-5-17(26-18)20(22,23)24/h1-6,9,12,15-16H,7-8,10-11H2,(H,25,28)/t12-,15+,16+/m1/s1
InChIKeyCAWGGCFGVATPRU-KCXAZCMYSA-N
XLogP4.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?
The IUPAC name of (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide (CID 54675117) is (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide.
What is the SMILES notation for (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?
The canonical SMILES for (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide is O=C(Nc1cccc(F)c1)[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)n3)C[C@@H]21.
What is the InChIKey of (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?
The InChIKey is CAWGGCFGVATPRU-KCXAZCMYSA-N. The full InChI is InChI=1S/C20H19F4N3O/c21-13-3-1-4-14(9-13)25-19(28)15-8-7-12-10-27(11-16(12)15)18-6-2-5-17(26-18)20(22,23)24/h1-6,9,12,15-16H,7-8,10-11H2,(H,25,28)/t12-,15+,16+/m1/s1.
What are the key properties of (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide?
(3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide has a molecular weight of 393.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-N-(3-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxamide is sourced from PubChem (CID 54675117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).