(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H18ClF3N2O3S — CID 122013698

IUPAC(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCCCc2ccc(Cl)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O3S/c16-12-5-4-9(25-12)3-1-2-6-20-14(24)21-7-10(13(22)23)11(8-21)15(17,18)19/h4-5,10-11H,1-3,6-8H2,(H,20,24)(H,22,23)/t10-,11-/m1/s1
InChIKeyBSTQINQISCVOAC-GHMZBOCLSA-N
MW398.83 g/mol
LogP3.63
Rot. Bonds6

About (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122013698) has the molecular formula C15H18ClF3N2O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122013698
Molecular FormulaC15H18ClF3N2O3S
Molecular Weight398.83 g/mol
Exact Mass398.07
IUPAC Name(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCCCc2ccc(Cl)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H18ClF3N2O3S/c16-12-5-4-9(25-12)3-1-2-6-20-14(24)21-7-10(13(22)23)11(8-21)15(17,18)19/h4-5,10-11H,1-3,6-8H2,(H,20,24)(H,22,23)/t10-,11-/m1/s1
InChIKeyBSTQINQISCVOAC-GHMZBOCLSA-N
XLogP3.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-[3-(4-propan-2-ylphenyl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002631
(3S,4S)-1-(4-cyclopentylbutylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004387
(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951011
(3S,4S)-1-[(4-carboxyphenyl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122019898
(3S,4S)-1-[2-(2-methylpentanoylamino)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015300
(3S,4S)-1-[2-(1-benzofuran-2-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003135
(2S)-N-[4-(5-chlorothiophen-2-yl)butyl]-2-methyl-3-oxo-1,4-diazepane-1-carboxamide
CID 124842975
(3S,4S)-1-[3-(3-methoxyphenoxy)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122003015
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
CID 122013691
(3S,4S)-1-(2-benzylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002692
(3S,4S)-1-[[4-(methylsulfanylmethyl)phenyl]methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014110
(E)-N-[4-(5-chlorothiophen-2-yl)butyl]-N'-cyclopropylbut-2-enediamide
CID 146105735

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122013698) is (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCCCCc2ccc(Cl)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BSTQINQISCVOAC-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H18ClF3N2O3S/c16-12-5-4-9(25-12)3-1-2-6-20-14(24)21-7-10(13(22)23)11(8-21)15(17,18)19/h4-5,10-11H,1-3,6-8H2,(H,20,24)(H,22,23)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 398.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(5-chlorothiophen-2-yl)butylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122013698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).