(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

C15H25F3N2O2 — CID 138010995

IUPAC(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCCC(CC)(CNC(=O)[C@]12CNC[C@H]1CCOC2)C(F)(F)F
InChIInChI=1S/C15H25F3N2O2/c1-3-13(4-2,15(16,17)18)8-20-12(21)14-9-19-7-11(14)5-6-22-10-14/h11,19H,3-10H2,1-2H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyKCCRUMORHVWNPT-RISCZKNCSA-N
MW322.37 g/mol
LogP2.10
Rot. Bonds5

About (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide

(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (PubChem CID 138010995) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
PubChem CID138010995
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Name(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
SMILESCCC(CC)(CNC(=O)[C@]12CNC[C@H]1CCOC2)C(F)(F)F
InChIInChI=1S/C15H25F3N2O2/c1-3-13(4-2,15(16,17)18)8-20-12(21)14-9-19-7-11(14)5-6-22-10-14/h11,19H,3-10H2,1-2H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyKCCRUMORHVWNPT-RISCZKNCSA-N
XLogP2.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide with MolForge

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Related Compounds

rac-(3aR,7aR)-N-methyl-octahydropyrano[3,4-c]pyrrole-7a-carboxamide hydrochloride
CID 132353982
N-(oxan-3-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710058
N-methyl-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63719753
(3S,4S)-1-[2-methyl-2-(oxan-4-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963602
(4-fluoropiperidin-1-yl)((3aR,7R,7aR)-octahydropyrano[3,4-c]pyrrol-7-yl)methanone
CID 124245215
Ethyl 5-(2,2,2-trifluoroacetyl)octahydro-7aH-pyrrolo[3,4-c]pyridine-7a-carboxylate
CID 131691981
(3aR,7aR)-N-methyl-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxamide
CID 132367667
(3aS,7aS)-N-[(4-fluorocyclohexyl)methyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010624
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(3,3-difluoropiperidin-1-yl)methanone
CID 138010661
[(3aS,7aS)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-3a-yl]-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methanone
CID 138010665
(3aS,7aS)-N-(2,2-difluoropropyl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010773
(3aS,7aS)-N-(2,2-difluorospiro[2.3]hexan-5-yl)-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide
CID 138010788

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide (CID 138010995) is (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is CCC(CC)(CNC(=O)[C@]12CNC[C@H]1CCOC2)C(F)(F)F.
What is the InChIKey of (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is KCCRUMORHVWNPT-RISCZKNCSA-N. The full InChI is InChI=1S/C15H25F3N2O2/c1-3-13(4-2,15(16,17)18)8-20-12(21)14-9-19-7-11(14)5-6-22-10-14/h11,19H,3-10H2,1-2H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide?
(3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 322.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[2-ethyl-2-(trifluoromethyl)butyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 138010995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).