4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid

C19H23F3N2O3 — CID 175099303

IUPAC4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2ccccc2C2CCCN2C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H23F3N2O3/c20-19(21,22)17(25)24-9-3-6-16(24)15-5-2-1-4-14(15)12-13-7-10-23(11-8-13)18(26)27/h1-2,4-5,13,16H,3,6-12H2,(H,26,27)
InChIKeyGQPHDVBDVCYPFH-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.84
Rot. Bonds3

About 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid

4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid (PubChem CID 175099303) has the molecular formula C19H23F3N2O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid
PubChem CID175099303
Molecular FormulaC19H23F3N2O3
Molecular Weight384.40 g/mol
Exact Mass384.17
IUPAC Name4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(Cc2ccccc2C2CCCN2C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H23F3N2O3/c20-19(21,22)17(25)24-9-3-6-16(24)15-5-2-1-4-14(15)12-13-7-10-23(11-8-13)18(26)27/h1-2,4-5,13,16H,3,6-12H2,(H,26,27)
InChIKeyGQPHDVBDVCYPFH-UHFFFAOYSA-N
XLogP3.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone
CID 10135772
1-[(4aR,9aS)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305684
1-[(4aS,9aR)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridin-1-yl]-2,2,2-trifluoroethanone
CID 87305683
2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 171086663
2,2,2-trifluoro-1-[4-(2-phenylsulfanylethyl)piperidin-1-yl]ethanone
CID 18342565
(2S)-N,N-diphenyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 10618638
2-(aminomethyl)-2-ethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 115432155
3-amino-2,2-dimethyl-1-[2-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 115426438
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
4-[2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylic acid
CID 69142231
1-[(4aR,9aR)-1-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2,2,2-trifluoroethanone
CID 178143484
cyclobutyl-[(2S)-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 95290891

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid (CID 175099303) is 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(Cc2ccccc2C2CCCN2C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid?
The InChIKey is GQPHDVBDVCYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O3/c20-19(21,22)17(25)24-9-3-6-16(24)15-5-2-1-4-14(15)12-13-7-10-23(11-8-13)18(26)27/h1-2,4-5,13,16H,3,6-12H2,(H,26,27).
What are the key properties of 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid?
4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid has a molecular weight of 384.40 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]phenyl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175099303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).