4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid

C21H26F3NO2 — CID 142538597

IUPAC4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCCC1(C)CCCN1Cc1ccc(C(F)(F)F)cc1C#CC(C)(C)C(=O)O
InChIInChI=1S/C21H26F3NO2/c1-5-20(4)10-6-12-25(20)14-16-7-8-17(21(22,23)24)13-15(16)9-11-19(2,3)18(26)27/h7-8,13H,5-6,10,12,14H2,1-4H3,(H,26,27)
InChIKeySJDQHBDGHNXMFC-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.93
Rot. Bonds4

About 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid

4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 142538597) has the molecular formula C21H26F3NO2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid.

Molecular Properties

Compound Name4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
PubChem CID142538597
Molecular FormulaC21H26F3NO2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid
SMILESCCC1(C)CCCN1Cc1ccc(C(F)(F)F)cc1C#CC(C)(C)C(=O)O
InChIInChI=1S/C21H26F3NO2/c1-5-20(4)10-6-12-25(20)14-16-7-8-17(21(22,23)24)13-15(16)9-11-19(2,3)18(26)27/h7-8,13H,5-6,10,12,14H2,1-4H3,(H,26,27)
InChIKeySJDQHBDGHNXMFC-UHFFFAOYSA-N
XLogP4.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.93
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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(4,4-dihydroxy-3,3-dimethylbut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155018004
1-[2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-5-(trifluoromethyl)phenyl]-3-methylpiperidine-3-carboxylic acid
CID 145401338
3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117414551
2-methylpropyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 153410809
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-hydroxyethylamino)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 155120501
methyl (2R)-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 71204758
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676
1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 145401336
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
2-(1,8-diazaspiro[4.5]decan-1-ylmethyl)-N-(3,3-dimethylbutyl)-5-(trifluoromethyl)aniline;hydrochloride
CID 158299011
methanesulfonic acid;4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 166756567

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
The IUPAC name of 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid (CID 142538597) is 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid.
What is the SMILES notation for 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
The canonical SMILES for 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid is CCC1(C)CCCN1Cc1ccc(C(F)(F)F)cc1C#CC(C)(C)C(=O)O.
What is the InChIKey of 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
The InChIKey is SJDQHBDGHNXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2/c1-5-20(4)10-6-12-25(20)14-16-7-8-17(21(22,23)24)13-15(16)9-11-19(2,3)18(26)27/h7-8,13H,5-6,10,12,14H2,1-4H3,(H,26,27).
What are the key properties of 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid?
4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 381.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-ethyl-2-methylpyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 142538597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).