2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

C29H29F8NO2 — CID 87190887

IUPAC2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1C(c2ccc(C(F)(F)F)cc2)N(C(C#CC(C)(C)C)c2ccc(C(F)(F)F)cc2)CCC1(F)F
InChIInChI=1S/C29H29F8NO2/c1-17(25(39)40)23-24(19-7-11-21(12-8-19)29(35,36)37)38(16-15-27(23,30)31)22(13-14-26(2,3)4)18-5-9-20(10-6-18)28(32,33)34/h5-12,17,22-24H,15-16H2,1-4H3,(H,39,40)
InChIKeyIWALHNUCBOTVNE-UHFFFAOYSA-N
MW575.54 g/mol
LogP8.23
Rot. Bonds5

About 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (PubChem CID 87190887) has the molecular formula C29H29F8NO2 and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
PubChem CID87190887
Molecular FormulaC29H29F8NO2
Molecular Weight575.54 g/mol
Exact Mass575.21
IUPAC Name2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1C(c2ccc(C(F)(F)F)cc2)N(C(C#CC(C)(C)C)c2ccc(C(F)(F)F)cc2)CCC1(F)F
InChIInChI=1S/C29H29F8NO2/c1-17(25(39)40)23-24(19-7-11-21(12-8-19)29(35,36)37)38(16-15-27(23,30)31)22(13-14-26(2,3)4)18-5-9-20(10-6-18)28(32,33)34/h5-12,17,22-24H,15-16H2,1-4H3,(H,39,40)
InChIKeyIWALHNUCBOTVNE-UHFFFAOYSA-N
XLogP8.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 87617294
2-[4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 74374807
2-[(2S,3R)-4,4-difluoro-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 59145990
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
[(2S)-1-[(1S)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidin-2-yl]methanol
CID 24777092
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 59201204
methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 88988035
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 154758708
2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 83977734

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (CID 87190887) is 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is CC(C(=O)O)C1C(c2ccc(C(F)(F)F)cc2)N(C(C#CC(C)(C)C)c2ccc(C(F)(F)F)cc2)CCC1(F)F.
What is the InChIKey of 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The InChIKey is IWALHNUCBOTVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F8NO2/c1-17(25(39)40)23-24(19-7-11-21(12-8-19)29(35,36)37)38(16-15-27(23,30)31)22(13-14-26(2,3)4)18-5-9-20(10-6-18)28(32,33)34/h5-12,17,22-24H,15-16H2,1-4H3,(H,39,40).
What are the key properties of 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid has a molecular weight of 575.54 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 87190887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).