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

C22H25F3N2O3S — CID 137460877

IUPACN-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H25F3N2O3S/c1-15(22(23,24)25)21(28)27-12-11-19(26-31(2,29)30)20(27)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,15,19-20,26H,11-12,14H2,1-2H3/t15?,19-,20-/m0/s1
InChIKeyHDTWELGBRXEPOJ-FIRGRZAASA-N
MW454.51 g/mol
LogP3.61
Rot. Bonds6

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

N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137460877) has the molecular formula C22H25F3N2O3S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137460877
Molecular FormulaC22H25F3N2O3S
Molecular Weight454.51 g/mol
Exact Mass454.15
IUPAC NameN-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C22H25F3N2O3S/c1-15(22(23,24)25)21(28)27-12-11-19(26-31(2,29)30)20(27)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,15,19-20,26H,11-12,14H2,1-2H3/t15?,19-,20-/m0/s1
InChIKeyHDTWELGBRXEPOJ-FIRGRZAASA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.61
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)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 137460877) is N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is CC(C(=O)N1CC[C@H](NS(C)(=O)=O)[C@@H]1Cc1cccc(-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HDTWELGBRXEPOJ-FIRGRZAASA-N. The full InChI is InChI=1S/C22H25F3N2O3S/c1-15(22(23,24)25)21(28)27-12-11-19(26-31(2,29)30)20(27)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,15,19-20,26H,11-12,14H2,1-2H3/t15?,19-,20-/m0/s1.
What are the key properties of N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-(3,3,3-trifluoro-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137460877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).