1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one

C19H23F3N2O — CID 97404169

IUPAC1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
SMILESC=CCN1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1
InChIInChI=1S/C19H23F3N2O/c1-2-9-23-12-16-13-24(17(25)11-19(20,21)22)10-8-18(16,14-23)15-6-4-3-5-7-15/h2-7,16H,1,8-14H2/t16-,18-/m1/s1
InChIKeyDFLHKAJYIUUBFE-SJLPKXTDSA-N
MW352.40 g/mol
LogP3.23
Rot. Bonds4

About 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one

1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 97404169) has the molecular formula C19H23F3N2O and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
PubChem CID97404169
Molecular FormulaC19H23F3N2O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
SMILESC=CCN1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1
InChIInChI=1S/C19H23F3N2O/c1-2-9-23-12-16-13-24(17(25)11-19(20,21)22)10-8-18(16,14-23)15-6-4-3-5-7-15/h2-7,16H,1,8-14H2/t16-,18-/m1/s1
InChIKeyDFLHKAJYIUUBFE-SJLPKXTDSA-N
XLogP3.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one (CID 97404169) is 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one is C=CCN1C[C@@H]2CN(C(=O)CC(F)(F)F)CC[C@]2(c2ccccc2)C1.
What is the InChIKey of 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is DFLHKAJYIUUBFE-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H23F3N2O/c1-2-9-23-12-16-13-24(17(25)11-19(20,21)22)10-8-18(16,14-23)15-6-4-3-5-7-15/h2-7,16H,1,8-14H2/t16-,18-/m1/s1.
What are the key properties of 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one?
1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 352.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 97404169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).