(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide

C16H16F5N3O3S — CID 172933294

IUPAC(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide
SMILESC/C=C\C(=N/NC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C16H16F5N3O3S/c1-2-3-13(16(19,20)21)22-23-15(25)14-12(18)8-9-24(14)28(26,27)11-6-4-10(17)5-7-11/h2-7,12,14H,8-9H2,1H3,(H,23,25)/b3-2-,22-13+/t12-,14-/m0/s1
InChIKeyGAGZUKFBQCGAKD-VCJFFDKOSA-N
MW425.38 g/mol
LogP2.54
Rot. Bonds5

About (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide

(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide (PubChem CID 172933294) has the molecular formula C16H16F5N3O3S and a molecular weight of 425.38 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide
PubChem CID172933294
Molecular FormulaC16H16F5N3O3S
Molecular Weight425.38 g/mol
Exact Mass425.08
IUPAC Name(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide
SMILESC/C=C\C(=N/NC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C16H16F5N3O3S/c1-2-3-13(16(19,20)21)22-23-15(25)14-12(18)8-9-24(14)28(26,27)11-6-4-10(17)5-7-11/h2-7,12,14H,8-9H2,1H3,(H,23,25)/b3-2-,22-13+/t12-,14-/m0/s1
InChIKeyGAGZUKFBQCGAKD-VCJFFDKOSA-N
XLogP2.54
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(Z)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide
CID 147601742
methyl (3S)-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 154409043
(2R)-N-[[5-cyano-2-[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 135341254
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
N-[3-(aminomethyl)pentan-3-yl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 119568726
(2S)-1-(4-fluorophenyl)sulfonyl-N'-hydroxypyrrolidine-2-carboximidamide
CID 90935377
(2S)-N-cyclopentyl-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865510
(2R)-N-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865516
1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine
CID 60974394
(3R)-1-(4-fluorophenyl)sulfonyl-N-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxamide
CID 92633582
(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carbothioamide;(2S)-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 157080497
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide (CID 172933294) is (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide is C/C=C\C(=N/NC(=O)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide?
The InChIKey is GAGZUKFBQCGAKD-VCJFFDKOSA-N. The full InChI is InChI=1S/C16H16F5N3O3S/c1-2-3-13(16(19,20)21)22-23-15(25)14-12(18)8-9-24(14)28(26,27)11-6-4-10(17)5-7-11/h2-7,12,14H,8-9H2,1H3,(H,23,25)/b3-2-,22-13+/t12-,14-/m0/s1.
What are the key properties of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide?
(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide has a molecular weight of 425.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[(E)-[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 172933294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).