1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one

C18H21F3N2O — CID 155344411

IUPAC1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C18H21F3N2O/c1-2-17(24)23-11-14-4-3-9-22(16(14)12-23)10-13-5-7-15(8-6-13)18(19,20)21/h2,5-8,14,16H,1,3-4,9-12H2/t14-,16+/m1/s1
InChIKeyVSTJPYGSUBBFTD-ZBFHGGJFSA-N
MW338.37 g/mol
LogP3.31
Rot. Bonds3

About 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one

1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one (PubChem CID 155344411) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
PubChem CID155344411
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C1
InChIInChI=1S/C18H21F3N2O/c1-2-17(24)23-11-14-4-3-9-22(16(14)12-23)10-13-5-7-15(8-6-13)18(19,20)21/h2,5-8,14,16H,1,3-4,9-12H2/t14-,16+/m1/s1
InChIKeyVSTJPYGSUBBFTD-ZBFHGGJFSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one (CID 155344411) is 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H]2CCCN(Cc3ccc(C(F)(F)F)cc3)[C@H]2C1.
What is the InChIKey of 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is VSTJPYGSUBBFTD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-2-17(24)23-11-14-4-3-9-22(16(14)12-23)10-13-5-7-15(8-6-13)18(19,20)21/h2,5-8,14,16H,1,3-4,9-12H2/t14-,16+/m1/s1.
What are the key properties of 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one?
1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 338.37 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 155344411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).