N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

C22H25FN2O3S — CID 137461051

IUPACN-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(C(=O)C2CC2F)[C@@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H25FN2O3S/c1-29(27,28)24-20-10-11-25(22(26)18-14-19(18)23)21(20)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,18-21,24H,10-11,13-14H2,1H3/t18?,19?,20-,21-/m1/s1
InChIKeyMRCCBHCDBRIGPY-TZWRJOPASA-N
MW416.52 g/mol
LogP2.77
Rot. Bonds6

About N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461051) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461051
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC NameN-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CCN(C(=O)C2CC2F)[C@@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H25FN2O3S/c1-29(27,28)24-20-10-11-25(22(26)18-14-19(18)23)21(20)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,18-21,24H,10-11,13-14H2,1H3/t18?,19?,20-,21-/m1/s1
InChIKeyMRCCBHCDBRIGPY-TZWRJOPASA-N
XLogP2.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137461051) is N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CCN(C(=O)C2CC2F)[C@@H]1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is MRCCBHCDBRIGPY-TZWRJOPASA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-29(27,28)24-20-10-11-25(22(26)18-14-19(18)23)21(20)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,18-21,24H,10-11,13-14H2,1H3/t18?,19?,20-,21-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(2-fluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).