2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate

C24H28F6NO2- — CID 154337333

IUPAC2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
SMILESCC(C)(C)C#C[C@H](CCC(F)(F)F)N1CCC[C@H](CC(=O)[O-])C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F6NO2/c1-22(2,3)12-10-19(11-13-23(25,26)27)31-14-4-5-17(15-20(32)33)21(31)16-6-8-18(9-7-16)24(28,29)30/h6-9,17,19,21H,4-5,11,13-15H2,1-3H3,(H,32,33)/p-1/t17-,19-,21?/m1/s1
InChIKeyXOMQXNZPFGQEES-ONTUJTEPSA-M
MW476.48 g/mol
LogP5.36
Rot. Bonds6

About 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate

2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate (PubChem CID 154337333) has the molecular formula C24H28F6NO2- and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
PubChem CID154337333
Molecular FormulaC24H28F6NO2-
Molecular Weight476.48 g/mol
Exact Mass476.20
IUPAC Name2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
SMILESCC(C)(C)C#C[C@H](CCC(F)(F)F)N1CCC[C@H](CC(=O)[O-])C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F6NO2/c1-22(2,3)12-10-19(11-13-23(25,26)27)31-14-4-5-17(15-20(32)33)21(31)16-6-8-18(9-7-16)24(28,29)30/h6-9,17,19,21H,4-5,11,13-15H2,1-3H3,(H,32,33)/p-1/t17-,19-,21?/m1/s1
InChIKeyXOMQXNZPFGQEES-ONTUJTEPSA-M
XLogP5.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
The IUPAC name of 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate (CID 154337333) is 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate.
What is the SMILES notation for 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
The canonical SMILES for 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate is CC(C)(C)C#C[C@H](CCC(F)(F)F)N1CCC[C@H](CC(=O)[O-])C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
The InChIKey is XOMQXNZPFGQEES-ONTUJTEPSA-M. The full InChI is InChI=1S/C24H29F6NO2/c1-22(2,3)12-10-19(11-13-23(25,26)27)31-14-4-5-17(15-20(32)33)21(31)16-6-8-18(9-7-16)24(28,29)30/h6-9,17,19,21H,4-5,11,13-15H2,1-3H3,(H,32,33)/p-1/t17-,19-,21?/m1/s1.
What are the key properties of 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate?
2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate has a molecular weight of 476.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate is sourced from PubChem (CID 154337333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).