N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide

C22H24F2N2O3S — CID 137460856

IUPACN-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2CC2(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H24F2N2O3S/c1-30(28,29)25-19-10-11-26(21(27)18-14-22(18,23)24)20(19)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,18-20,25H,10-11,13-14H2,1H3/t18?,19-,20-/m0/s1
InChIKeyRECXUDLELIPURX-YPJRHXLCSA-N
MW434.51 g/mol
LogP3.07
Rot. Bonds6

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

N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460856) has the molecular formula C22H24F2N2O3S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460856
Molecular FormulaC22H24F2N2O3S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC NameN-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCN(C(=O)C2CC2(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H24F2N2O3S/c1-30(28,29)25-19-10-11-26(21(27)18-14-22(18,23)24)20(19)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,18-20,25H,10-11,13-14H2,1H3/t18?,19-,20-/m0/s1
InChIKeyRECXUDLELIPURX-YPJRHXLCSA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.07
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-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460856) is N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCN(C(=O)C2CC2(F)F)[C@H]1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RECXUDLELIPURX-YPJRHXLCSA-N. The full InChI is InChI=1S/C22H24F2N2O3S/c1-30(28,29)25-19-10-11-26(21(27)18-14-22(18,23)24)20(19)13-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-9,12,18-20,25H,10-11,13-14H2,1H3/t18?,19-,20-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 434.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(2,2-difluorocyclopropanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).