4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide

C19H23F3N4O3S — CID 90404394

IUPAC4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)CCC(C)(F)F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H23F3N4O3S/c1-19(21,22)8-7-17(27)24-16-10-26(30(28,29)18-11-25(2)12-23-18)9-15(16)13-3-5-14(20)6-4-13/h3-6,11-12,15-16H,7-10H2,1-2H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyQZSMZZJYROVORF-CVEARBPZSA-N
MW444.48 g/mol
LogP2.27
Rot. Bonds7

About 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide

4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide (PubChem CID 90404394) has the molecular formula C19H23F3N4O3S and a molecular weight of 444.48 g/mol. Its IUPAC name is 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide.

Molecular Properties

Compound Name4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
PubChem CID90404394
Molecular FormulaC19H23F3N4O3S
Molecular Weight444.48 g/mol
Exact Mass444.14
IUPAC Name4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NC(=O)CCC(C)(F)F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C19H23F3N4O3S/c1-19(21,22)8-7-17(27)24-16-10-26(30(28,29)18-11-25(2)12-23-18)9-15(16)13-3-5-14(20)6-4-13/h3-6,11-12,15-16H,7-10H2,1-2H3,(H,24,27)/t15-,16+/m1/s1
InChIKeyQZSMZZJYROVORF-CVEARBPZSA-N
XLogP2.27
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide?
The IUPAC name of 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide (CID 90404394) is 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide.
What is the SMILES notation for 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide?
The canonical SMILES for 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide is Cn1cnc(S(=O)(=O)N2C[C@H](NC(=O)CCC(C)(F)F)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide?
The InChIKey is QZSMZZJYROVORF-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23F3N4O3S/c1-19(21,22)8-7-17(27)24-16-10-26(30(28,29)18-11-25(2)12-23-18)9-15(16)13-3-5-14(20)6-4-13/h3-6,11-12,15-16H,7-10H2,1-2H3,(H,24,27)/t15-,16+/m1/s1.
What are the key properties of 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide?
4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide has a molecular weight of 444.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pentanamide is sourced from PubChem (CID 90404394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).