(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

C17H29F3N2 — CID 145451253

IUPAC(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESFC(F)(F)CN1CC2CCN(CCC3CCCCC3)C[C@H]2C1
InChIInChI=1S/C17H29F3N2/c18-17(19,20)13-22-10-15-7-9-21(11-16(15)12-22)8-6-14-4-2-1-3-5-14/h14-16H,1-13H2/t15?,16-/m0/s1
InChIKeyGWXRXMGVKVVECJ-LYKKTTPLSA-N
MW318.43 g/mol
LogP3.77
Rot. Bonds4

About (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine

(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (PubChem CID 145451253) has the molecular formula C17H29F3N2 and a molecular weight of 318.43 g/mol. Its IUPAC name is (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
PubChem CID145451253
Molecular FormulaC17H29F3N2
Molecular Weight318.43 g/mol
Exact Mass318.23
IUPAC Name(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
SMILESFC(F)(F)CN1CC2CCN(CCC3CCCCC3)C[C@H]2C1
InChIInChI=1S/C17H29F3N2/c18-17(19,20)13-22-10-15-7-9-21(11-16(15)12-22)8-6-14-4-2-1-3-5-14/h14-16H,1-13H2/t15?,16-/m0/s1
InChIKeyGWXRXMGVKVVECJ-LYKKTTPLSA-N
XLogP3.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine (CID 145451253) is (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is FC(F)(F)CN1CC2CCN(CCC3CCCCC3)C[C@H]2C1.
What is the InChIKey of (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
The InChIKey is GWXRXMGVKVVECJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H29F3N2/c18-17(19,20)13-22-10-15-7-9-21(11-16(15)12-22)8-6-14-4-2-1-3-5-14/h14-16H,1-13H2/t15?,16-/m0/s1.
What are the key properties of (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine?
(3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine has a molecular weight of 318.43 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-5-(2-cyclohexylethyl)-2-(2,2,2-trifluoroethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine is sourced from PubChem (CID 145451253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).