(3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide

C16H20F3N3O2 — CID 138018878

IUPAC(3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide
SMILESO=C(NCc1cccc(OCC(F)(F)F)n1)N1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)10-24-14-6-2-4-12(21-14)9-20-15(23)22-8-7-11-3-1-5-13(11)22/h2,4,6,11,13H,1,3,5,7-10H2,(H,20,23)/t11-,13-/m0/s1
InChIKeySGYQJZRPSCFUQP-AAEUAGOBSA-N
MW343.35 g/mol
LogP3.11
Rot. Bonds4

About (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide

(3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide (PubChem CID 138018878) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide
PubChem CID138018878
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide
SMILESO=C(NCc1cccc(OCC(F)(F)F)n1)N1CC[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)10-24-14-6-2-4-12(21-14)9-20-15(23)22-8-7-11-3-1-5-13(11)22/h2,4,6,11,13H,1,3,5,7-10H2,(H,20,23)/t11-,13-/m0/s1
InChIKeySGYQJZRPSCFUQP-AAEUAGOBSA-N
XLogP3.11
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide?
The IUPAC name of (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide (CID 138018878) is (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide.
What is the SMILES notation for (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide?
The canonical SMILES for (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide is O=C(NCc1cccc(OCC(F)(F)F)n1)N1CC[C@@H]2CCC[C@@H]21.
What is the InChIKey of (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide?
The InChIKey is SGYQJZRPSCFUQP-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c17-16(18,19)10-24-14-6-2-4-12(21-14)9-20-15(23)22-8-7-11-3-1-5-13(11)22/h2,4,6,11,13H,1,3,5,7-10H2,(H,20,23)/t11-,13-/m0/s1.
What are the key properties of (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide?
(3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[[6-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxamide is sourced from PubChem (CID 138018878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).