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

C21H24F2N2O3S — CID 137460947

IUPACN-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(F)(F)C(=O)N1CCC(NS(C)(=O)=O)C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H24F2N2O3S/c1-21(22,23)20(26)25-12-11-18(24-29(2,27)28)19(25)14-15-7-6-10-17(13-15)16-8-4-3-5-9-16/h3-10,13,18-19,24H,11-12,14H2,1-2H3
InChIKeyRUBARJLDHAWQMQ-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.07
Rot. Bonds6

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

N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460947) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460947
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC NameN-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCC(F)(F)C(=O)N1CCC(NS(C)(=O)=O)C1Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H24F2N2O3S/c1-21(22,23)20(26)25-12-11-18(24-29(2,27)28)19(25)14-15-7-6-10-17(13-15)16-8-4-3-5-9-16/h3-10,13,18-19,24H,11-12,14H2,1-2H3
InChIKeyRUBARJLDHAWQMQ-UHFFFAOYSA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-methanesulfonamido-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415900
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)methanesulfonamide
CID 45268436
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-1,1,1-trifluoromethanesulfonamide
CID 45269275
2-[3-(Methanesulfonylamino-methyl)-phenyl]-N-methyl-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 44399674
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-1,1,1-trifluoro-N-methylmethanesulfonamide
CID 45272682
N-[[(2S,3aS,7aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]methyl]methanesulfonamide
CID 118722422
N-((3R,4R)-1-methyl-4-(3''-(trifluoromethyl)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11647576
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 52916642
N-(3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl)methanesulfonamide
CID 71784608
N~1~-[rel-(3R,4S)-1-(cyclopropylmethyl)-4-phenyl-3-pyrrolidinyl]-N~2~-(methylsulfonyl)glycinamide hydrochloride
CID 72842364

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide (CID 137460947) is N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is CC(F)(F)C(=O)N1CCC(NS(C)(=O)=O)C1Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is RUBARJLDHAWQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-21(22,23)20(26)25-12-11-18(24-29(2,27)28)19(25)14-15-7-6-10-17(13-15)16-8-4-3-5-9-16/h3-10,13,18-19,24H,11-12,14H2,1-2H3.
What are the key properties of N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide?
N-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 422.50 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-[1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).