1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

C31H37F3N4O3Si — CID 148749476

IUPAC1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
SMILESC[C@@H]1CCN(C(=O)Cc2ccccc2C(F)(F)F)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C31H37F3N4O3Si/c1-21-9-12-36(28(40)17-22-7-5-6-8-25(22)31(32,33)34)19-26(21)38-14-11-27(39)24-18-35-30-23(29(24)38)10-13-37(30)20-41-15-16-42(2,3)4/h5-8,10-11,13-14,18,21,26H,9,12,15-17,19-20H2,1-4H3/t21-,26+/m1/s1
InChIKeyOEKGZYUWVJQEMD-RLWLMLJZSA-N
MW598.74 g/mol
LogP6.33
Rot. Bonds8

About 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one

1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (PubChem CID 148749476) has the molecular formula C31H37F3N4O3Si and a molecular weight of 598.74 g/mol. Its IUPAC name is 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
PubChem CID148749476
Molecular FormulaC31H37F3N4O3Si
Molecular Weight598.74 g/mol
Exact Mass598.26
IUPAC Name1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one
SMILESC[C@@H]1CCN(C(=O)Cc2ccccc2C(F)(F)F)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21
InChIInChI=1S/C31H37F3N4O3Si/c1-21-9-12-36(28(40)17-22-7-5-6-8-25(22)31(32,33)34)19-26(21)38-14-11-27(39)24-18-35-30-23(29(24)38)10-13-37(30)20-41-15-16-42(2,3)4/h5-8,10-11,13-14,18,21,26H,9,12,15-17,19-20H2,1-4H3/t21-,26+/m1/s1
InChIKeyOEKGZYUWVJQEMD-RLWLMLJZSA-N
XLogP6.33
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.74
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The IUPAC name of 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one (CID 148749476) is 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one.
What is the SMILES notation for 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The canonical SMILES for 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is C[C@@H]1CCN(C(=O)Cc2ccccc2C(F)(F)F)C[C@@H]1n1ccc(=O)c2cnc3c(ccn3COCC[Si](C)(C)C)c21.
What is the InChIKey of 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?
The InChIKey is OEKGZYUWVJQEMD-RLWLMLJZSA-N. The full InChI is InChI=1S/C31H37F3N4O3Si/c1-21-9-12-36(28(40)17-22-7-5-6-8-25(22)31(32,33)34)19-26(21)38-14-11-27(39)24-18-35-30-23(29(24)38)10-13-37(30)20-41-15-16-42(2,3)4/h5-8,10-11,13-14,18,21,26H,9,12,15-17,19-20H2,1-4H3/t21-,26+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one?
1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one has a molecular weight of 598.74 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-methyl-1-[2-[2-(trifluoromethyl)phenyl]acetyl]piperidin-3-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-h][1,6]naphthyridin-4-one is sourced from PubChem (CID 148749476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).