(3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H11ClF3N3O3 — CID 122090297

IUPAC(3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccc(Cl)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O3/c13-6-1-2-9(17-3-6)18-11(22)19-4-7(10(20)21)8(5-19)12(14,15)16/h1-3,7-8H,4-5H2,(H,20,21)(H,17,18,22)/t7-,8-/m1/s1
InChIKeyWLNKLMHLYYHUSV-HTQZYQBOSA-N
MW337.69 g/mol
LogP2.46
Rot. Bonds2

About (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122090297) has the molecular formula C12H11ClF3N3O3 and a molecular weight of 337.69 g/mol. Its IUPAC name is (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122090297
Molecular FormulaC12H11ClF3N3O3
Molecular Weight337.69 g/mol
Exact Mass337.04
IUPAC Name(3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Nc2ccc(Cl)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H11ClF3N3O3/c13-6-1-2-9(17-3-6)18-11(22)19-4-7(10(20)21)8(5-19)12(14,15)16/h1-3,7-8H,4-5H2,(H,20,21)(H,17,18,22)/t7-,8-/m1/s1
InChIKeyWLNKLMHLYYHUSV-HTQZYQBOSA-N
XLogP2.46
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.69
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122090297) is (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Nc2ccc(Cl)cn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WLNKLMHLYYHUSV-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H11ClF3N3O3/c13-6-1-2-9(17-3-6)18-11(22)19-4-7(10(20)21)8(5-19)12(14,15)16/h1-3,7-8H,4-5H2,(H,20,21)(H,17,18,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.69 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-chloro-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122090297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).