(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C19H24F3N3O3 — CID 120950964

IUPAC(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)16-13-25(12-15(16)18(27)28)17(26)6-7-23-8-10-24(11-9-23)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,27,28)/t15-,16-/m1/s1
InChIKeyBIPOFHHILDWSJV-HZPDHXFCSA-N
MW399.41 g/mol
LogP1.92
Rot. Bonds5

About (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950964) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950964
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1C(F)(F)F
InChIInChI=1S/C19H24F3N3O3/c20-19(21,22)16-13-25(12-15(16)18(27)28)17(26)6-7-23-8-10-24(11-9-23)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,27,28)/t15-,16-/m1/s1
InChIKeyBIPOFHHILDWSJV-HZPDHXFCSA-N
XLogP1.92
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951279
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
3-(3-methylpiperidin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 154884636
(3S,4S)-1-(3-cyclohexylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950638
1-(1,4-diazepan-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119418032
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 119541842
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
(2S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366167
(3S,4S)-1-[2-(2-phenylphenoxy)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951516
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110853267
(3S,4S)-1-[3-(2-nitrophenoxy)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951370

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950964) is (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BIPOFHHILDWSJV-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c20-19(21,22)16-13-25(12-15(16)18(27)28)17(26)6-7-23-8-10-24(11-9-23)14-4-2-1-3-5-14/h1-5,15-16H,6-13H2,(H,27,28)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).