(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

C14H11F6NO3 — CID 120951000

IUPAC(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F6NO3/c15-9-3-11(17)10(16)1-6(9)2-12(22)21-4-7(13(23)24)8(5-21)14(18,19)20/h1,3,7-8H,2,4-5H2,(H,23,24)/t7-,8-/m1/s1
InChIKeyKVESTRXRIQMIRH-HTQZYQBOSA-N
MW355.23 g/mol
LogP2.37
Rot. Bonds3

About (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120951000) has the molecular formula C14H11F6NO3 and a molecular weight of 355.23 g/mol. Its IUPAC name is (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120951000
Molecular FormulaC14H11F6NO3
Molecular Weight355.23 g/mol
Exact Mass355.06
IUPAC Name(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H11F6NO3/c15-9-3-11(17)10(16)1-6(9)2-12(22)21-4-7(13(23)24)8(5-21)14(18,19)20/h1,3,7-8H,2,4-5H2,(H,23,24)/t7-,8-/m1/s1
InChIKeyKVESTRXRIQMIRH-HTQZYQBOSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 120951000) is (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KVESTRXRIQMIRH-HTQZYQBOSA-N. The full InChI is InChI=1S/C14H11F6NO3/c15-9-3-11(17)10(16)1-6(9)2-12(22)21-4-7(13(23)24)8(5-21)14(18,19)20/h1,3,7-8H,2,4-5H2,(H,23,24)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).