N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide

C37H52FN3O2Si — CID 58815954

IUPACN-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide
SMILESCCN(CCO[Si](CC)(CC)CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(F)c3)C[C@@H]2C)cc1
InChIInChI=1S/C37H52FN3O2Si/c1-7-39(23-24-43-44(8-2,9-3)10-4)37(42)34-21-19-33(20-22-34)36(32-16-12-11-13-17-32)41-27-29(5)40(26-30(41)6)28-31-15-14-18-35(38)25-31/h11-22,25,29-30,36H,7-10,23-24,26-28H2,1-6H3/t29-,30+,36?/m1/s1
InChIKeyMKVOMGOMKUQSPH-NBLNVTCYSA-N
MW617.93 g/mol
LogP7.99
Rot. Bonds14

About N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide

N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide (PubChem CID 58815954) has the molecular formula C37H52FN3O2Si and a molecular weight of 617.93 g/mol. Its IUPAC name is N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide.

Molecular Properties

Compound NameN-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide
PubChem CID58815954
Molecular FormulaC37H52FN3O2Si
Molecular Weight617.93 g/mol
Exact Mass617.38
IUPAC NameN-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide
SMILESCCN(CCO[Si](CC)(CC)CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(F)c3)C[C@@H]2C)cc1
InChIInChI=1S/C37H52FN3O2Si/c1-7-39(23-24-43-44(8-2,9-3)10-4)37(42)34-21-19-33(20-22-34)36(32-16-12-11-13-17-32)41-27-29(5)40(26-30(41)6)28-31-15-14-18-35(38)25-31/h11-22,25,29-30,36H,7-10,23-24,26-28H2,1-6H3/t29-,30+,36?/m1/s1
InChIKeyMKVOMGOMKUQSPH-NBLNVTCYSA-N
XLogP7.99
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.93
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide?
The IUPAC name of N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide (CID 58815954) is N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide.
What is the SMILES notation for N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide?
The canonical SMILES for N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide is CCN(CCO[Si](CC)(CC)CC)C(=O)c1ccc(C(c2ccccc2)N2C[C@@H](C)N(Cc3cccc(F)c3)C[C@@H]2C)cc1.
What is the InChIKey of N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide?
The InChIKey is MKVOMGOMKUQSPH-NBLNVTCYSA-N. The full InChI is InChI=1S/C37H52FN3O2Si/c1-7-39(23-24-43-44(8-2,9-3)10-4)37(42)34-21-19-33(20-22-34)36(32-16-12-11-13-17-32)41-27-29(5)40(26-30(41)6)28-31-15-14-18-35(38)25-31/h11-22,25,29-30,36H,7-10,23-24,26-28H2,1-6H3/t29-,30+,36?/m1/s1.
What are the key properties of N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide?
N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide has a molecular weight of 617.93 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(S)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]-N-(2-triethylsilyloxyethyl)benzamide is sourced from PubChem (CID 58815954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).