2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid

C23H31F8NO2Si — CID 24964343

IUPAC2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
SMILESC[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H31F8NO2Si/c1-35(2,3)13-10-18(8-11-21(24,25)26)32-12-9-17(14-19(33)34)22(27,28)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,8-14H2,1-3H3,(H,33,34)/t17-,18-,20+/m0/s1
InChIKeyDYCZIUIZQSPUDC-CMKODMSKSA-N
MW533.58 g/mol
LogP7.62
Rot. Bonds9

About 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid

2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid (PubChem CID 24964343) has the molecular formula C23H31F8NO2Si and a molecular weight of 533.58 g/mol. Its IUPAC name is 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
PubChem CID24964343
Molecular FormulaC23H31F8NO2Si
Molecular Weight533.58 g/mol
Exact Mass533.20
IUPAC Name2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
SMILESC[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H31F8NO2Si/c1-35(2,3)13-10-18(8-11-21(24,25)26)32-12-9-17(14-19(33)34)22(27,28)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,8-14H2,1-3H3,(H,33,34)/t17-,18-,20+/m0/s1
InChIKeyDYCZIUIZQSPUDC-CMKODMSKSA-N
XLogP7.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid (CID 24964343) is 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid is C[Si](C)(C)CC[C@H](CCC(F)(F)F)N1CC[C@@H](CC(=O)O)C(F)(F)[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid?
The InChIKey is DYCZIUIZQSPUDC-CMKODMSKSA-N. The full InChI is InChI=1S/C23H31F8NO2Si/c1-35(2,3)13-10-18(8-11-21(24,25)26)32-12-9-17(14-19(33)34)22(27,28)20(32)15-4-6-16(7-5-15)23(29,30)31/h4-7,17-18,20H,8-14H2,1-3H3,(H,33,34)/t17-,18-,20+/m0/s1.
What are the key properties of 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid?
2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid has a molecular weight of 533.58 g/mol, XLogP of 7.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 24964343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).