(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H29F2N3O2Si — CID 151573594

IUPAC(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCCCC(=O)N1CCc2cc(C#N)ccc2[C@@H]1C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H29F2N3O2Si/c1-5-6-7-22(31)30-11-10-17-12-16(15-28)8-9-19(17)23(30)25(32)29-18-13-20(26)24(21(27)14-18)33(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H,29,32)/t23-/m1/s1
InChIKeyQEYWYHJCIDCDAK-HSZRJFAPSA-N
MW469.61 g/mol
LogP4.64
Rot. Bonds6

About (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 151573594) has the molecular formula C25H29F2N3O2Si and a molecular weight of 469.61 g/mol. Its IUPAC name is (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID151573594
Molecular FormulaC25H29F2N3O2Si
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCCCC(=O)N1CCc2cc(C#N)ccc2[C@@H]1C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C25H29F2N3O2Si/c1-5-6-7-22(31)30-11-10-17-12-16(15-28)8-9-19(17)23(30)25(32)29-18-13-20(26)24(21(27)14-18)33(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H,29,32)/t23-/m1/s1
InChIKeyQEYWYHJCIDCDAK-HSZRJFAPSA-N
XLogP4.64
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 151573594) is (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCCCC(=O)N1CCc2cc(C#N)ccc2[C@@H]1C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QEYWYHJCIDCDAK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29F2N3O2Si/c1-5-6-7-22(31)30-11-10-17-12-16(15-28)8-9-19(17)23(30)25(32)29-18-13-20(26)24(21(27)14-18)33(2,3)4/h8-9,12-14,23H,5-7,10-11H2,1-4H3,(H,29,32)/t23-/m1/s1.
What are the key properties of (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-cyano-N-(3,5-difluoro-4-trimethylsilylphenyl)-2-pentanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 151573594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).