N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide

C25H40F3NO3Si — CID 131727727

IUPACN-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide
SMILESCC(=O)N[C@](C)(CCc1ccc(C(=O)CCCCC(F)(F)F)cc1)C(C)(C)O[SiH2]C(C)(C)C
InChIInChI=1S/C25H40F3NO3Si/c1-18(30)29-24(7,23(5,6)32-33-22(2,3)4)17-15-19-11-13-20(14-12-19)21(31)10-8-9-16-25(26,27)28/h11-14H,8-10,15-17,33H2,1-7H3,(H,29,30)/t24-/m1/s1
InChIKeyLIZAYXCPDPVCNK-XMMPIXPASA-N
MW487.68 g/mol
LogP5.92
Rot. Bonds12

About N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide

N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide (PubChem CID 131727727) has the molecular formula C25H40F3NO3Si and a molecular weight of 487.68 g/mol. Its IUPAC name is N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide
PubChem CID131727727
Molecular FormulaC25H40F3NO3Si
Molecular Weight487.68 g/mol
Exact Mass487.27
IUPAC NameN-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide
SMILESCC(=O)N[C@](C)(CCc1ccc(C(=O)CCCCC(F)(F)F)cc1)C(C)(C)O[SiH2]C(C)(C)C
InChIInChI=1S/C25H40F3NO3Si/c1-18(30)29-24(7,23(5,6)32-33-22(2,3)4)17-15-19-11-13-20(14-12-19)21(31)10-8-9-16-25(26,27)28/h11-14H,8-10,15-17,33H2,1-7H3,(H,29,30)/t24-/m1/s1
InChIKeyLIZAYXCPDPVCNK-XMMPIXPASA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide?
The IUPAC name of N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide (CID 131727727) is N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide?
The canonical SMILES for N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide is CC(=O)N[C@](C)(CCc1ccc(C(=O)CCCCC(F)(F)F)cc1)C(C)(C)O[SiH2]C(C)(C)C.
What is the InChIKey of N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide?
The InChIKey is LIZAYXCPDPVCNK-XMMPIXPASA-N. The full InChI is InChI=1S/C25H40F3NO3Si/c1-18(30)29-24(7,23(5,6)32-33-22(2,3)4)17-15-19-11-13-20(14-12-19)21(31)10-8-9-16-25(26,27)28/h11-14H,8-10,15-17,33H2,1-7H3,(H,29,30)/t24-/m1/s1.
What are the key properties of N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide?
N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide has a molecular weight of 487.68 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-tert-butylsilyloxy-3,4-dimethyl-1-[4-(6,6,6-trifluorohexanoyl)phenyl]pentan-3-yl]acetamide is sourced from PubChem (CID 131727727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).