2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

C29H29F8NO2 — CID 87617294

IUPAC2-[1-[4,4-dimethyl-5-[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(CC#CC(C)(C)Cc2ccc(C(F)(F)F)cc2)CCC1(F)F
InChIInChI=1S/C29H29F8NO2/c1-18(25(39)40)23-24(20-7-11-22(12-8-20)29(35,36)37)38(16-14-27(23,30)31)15-4-13-26(2,3)17-19-5-9-21(10-6-19)28(32,33)34/h5-12,18,23-24H,14-17H2,1-3H3,(H,39,40)
InChIKeyYQJHTCZTOVIAHS-UHFFFAOYSA-N
MW575.54 g/mol
LogP7.72
Rot. Bonds6

About 2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid

2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (PubChem CID 87617294) has the molecular formula C29H29F8NO2 and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[1-[4,4-dimethyl-5-[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-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
PubChem CID87617294
Molecular FormulaC29H29F8NO2
Molecular Weight575.54 g/mol
Exact Mass575.21
IUPAC Name2-[1-[4,4-dimethyl-5-[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(CC#CC(C)(C)Cc2ccc(C(F)(F)F)cc2)CCC1(F)F
InChIInChI=1S/C29H29F8NO2/c1-18(25(39)40)23-24(20-7-11-22(12-8-20)29(35,36)37)38(16-14-27(23,30)31)15-4-13-26(2,3)17-19-5-9-21(10-6-19)28(32,33)34/h5-12,18,23-24H,14-17H2,1-3H3,(H,39,40)
InChIKeyYQJHTCZTOVIAHS-UHFFFAOYSA-N
XLogP7.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 57.72
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-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid
CID 87190887
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-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-cyclopropyl-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83154745
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
3,5,5-trimethyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]hexan-1-one
CID 4258928
4-[[[2-methyl-1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]benzoic acid
CID 122033290
2-amino-1-[3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
CID 75449623
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4,4-dimethyl-5-[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-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid (CID 87617294) is 2-[1-[4,4-dimethyl-5-[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-5-[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-5-[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(CC#CC(C)(C)Cc2ccc(C(F)(F)F)cc2)CCC1(F)F.
What is the InChIKey of 2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
The InChIKey is YQJHTCZTOVIAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F8NO2/c1-18(25(39)40)23-24(20-7-11-22(12-8-20)29(35,36)37)38(16-14-27(23,30)31)15-4-13-26(2,3)17-19-5-9-21(10-6-19)28(32,33)34/h5-12,18,23-24H,14-17H2,1-3H3,(H,39,40).
What are the key properties of 2-[1-[4,4-dimethyl-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid?
2-[1-[4,4-dimethyl-5-[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 7.72, 6 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-5-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 87617294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).