3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

C21H21FN4O3S — CID 90405617

IUPAC3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3cccc(F)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-6-3-2-4-7-15)19(12-26)24-21(27)16-8-5-9-17(22)10-16/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)/t18-,19+/m0/s1
InChIKeyCNPPGHHHDFTPND-RBUKOAKNSA-N
MW428.49 g/mol
LogP2.15
Rot. Bonds5

About 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide

3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90405617) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90405617
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3cccc(F)c3)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-6-3-2-4-7-15)19(12-26)24-21(27)16-8-5-9-17(22)10-16/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)/t18-,19+/m0/s1
InChIKeyCNPPGHHHDFTPND-RBUKOAKNSA-N
XLogP2.15
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90405617) is 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is Cn1cnc(S(=O)(=O)N2C[C@@H](NC(=O)c3cccc(F)c3)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is CNPPGHHHDFTPND-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-6-3-2-4-7-15)19(12-26)24-21(27)16-8-5-9-17(22)10-16/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)/t18-,19+/m0/s1.
What are the key properties of 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90405617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).