(3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide

C19H13F8N3O2 — CID 135352293

IUPAC(3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
SMILESO=C1NC[C@H](c2cccc(C(F)(F)F)c2)[C@H]1C(=O)NNc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C19H13F8N3O2/c20-14-11(19(25,26)27)4-5-12(15(14)21)29-30-17(32)13-10(7-28-16(13)31)8-2-1-3-9(6-8)18(22,23)24/h1-6,10,13,29H,7H2,(H,28,31)(H,30,32)/t10-,13-/m1/s1
InChIKeyPHOIMNQIIIAKFJ-ZWNOBZJWSA-N
MW467.32 g/mol
LogP3.98
Rot. Bonds4

About (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide

(3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide (PubChem CID 135352293) has the molecular formula C19H13F8N3O2 and a molecular weight of 467.32 g/mol. Its IUPAC name is (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
PubChem CID135352293
Molecular FormulaC19H13F8N3O2
Molecular Weight467.32 g/mol
Exact Mass467.09
IUPAC Name(3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide
SMILESO=C1NC[C@H](c2cccc(C(F)(F)F)c2)[C@H]1C(=O)NNc1ccc(C(F)(F)F)c(F)c1F
InChIInChI=1S/C19H13F8N3O2/c20-14-11(19(25,26)27)4-5-12(15(14)21)29-30-17(32)13-10(7-28-16(13)31)8-2-1-3-9(6-8)18(22,23)24/h1-6,10,13,29H,7H2,(H,28,31)(H,30,32)/t10-,13-/m1/s1
InChIKeyPHOIMNQIIIAKFJ-ZWNOBZJWSA-N
XLogP3.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
The IUPAC name of (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide (CID 135352293) is (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
The canonical SMILES for (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide is O=C1NC[C@H](c2cccc(C(F)(F)F)c2)[C@H]1C(=O)NNc1ccc(C(F)(F)F)c(F)c1F.
What is the InChIKey of (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
The InChIKey is PHOIMNQIIIAKFJ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C19H13F8N3O2/c20-14-11(19(25,26)27)4-5-12(15(14)21)29-30-17(32)13-10(7-28-16(13)31)8-2-1-3-9(6-8)18(22,23)24/h1-6,10,13,29H,7H2,(H,28,31)(H,30,32)/t10-,13-/m1/s1.
What are the key properties of (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide?
(3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide has a molecular weight of 467.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N'-[2,3-difluoro-4-(trifluoromethyl)phenyl]-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbohydrazide is sourced from PubChem (CID 135352293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).