2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid

C19H24F3N3O3 — CID 67655734

IUPAC2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
SMILESCC1C(N2CCCC2)N(C(=O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)O
InChIInChI=1S/C19H24F3N3O3/c1-13-17(23-8-2-3-9-23)25(11-10-24(13)18(27)28)16(26)12-14-4-6-15(7-5-14)19(20,21)22/h4-7,13,17H,2-3,8-12H2,1H3,(H,27,28)
InChIKeyNJJLXOHHHWMHRU-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.88
Rot. Bonds3

About 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid

2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid (PubChem CID 67655734) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
PubChem CID67655734
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid
SMILESCC1C(N2CCCC2)N(C(=O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)O
InChIInChI=1S/C19H24F3N3O3/c1-13-17(23-8-2-3-9-23)25(11-10-24(13)18(27)28)16(26)12-14-4-6-15(7-5-14)19(20,21)22/h4-7,13,17H,2-3,8-12H2,1H3,(H,27,28)
InChIKeyNJJLXOHHHWMHRU-UHFFFAOYSA-N
XLogP2.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
1-[(4aR,8S,8aS)-8-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 67902995
1-[(3S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 167802319
1-(6-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 67902997
(2S,4R)-4-(dimethylamino)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 118780387
(3R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 124699963
1-[5-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]prop-2-en-1-one
CID 167951325
1-(2,6-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 63909222
1-[(3R)-3-methylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 81426431
4-[2-(4-chlorophenyl)acetyl]-2-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid
CID 70361986
1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 70719686
1-cyclopentyl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 62114725

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid (CID 67655734) is 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid is CC1C(N2CCCC2)N(C(=O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)O.
What is the InChIKey of 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid?
The InChIKey is NJJLXOHHHWMHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-13-17(23-8-2-3-9-23)25(11-10-24(13)18(27)28)16(26)12-14-4-6-15(7-5-14)19(20,21)22/h4-7,13,17H,2-3,8-12H2,1H3,(H,27,28).
What are the key properties of 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid?
2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pyrrolidin-1-yl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67655734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).