N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide

C12H19F3N2O3S — CID 72878479

IUPACN-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1C1CC1
InChIInChI=1S/C12H19F3N2O3S/c1-21(19,20)16-10-7-17(6-9(10)8-2-3-8)11(18)4-5-12(13,14)15/h8-10,16H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyKBTJKMXGJSIRDL-ZJUUUORDSA-N
MW328.36 g/mol
LogP1.12
Rot. Bonds5

About N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide

N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 72878479) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID72878479
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1C1CC1
InChIInChI=1S/C12H19F3N2O3S/c1-21(19,20)16-10-7-17(6-9(10)8-2-3-8)11(18)4-5-12(13,14)15/h8-10,16H,2-7H2,1H3/t9-,10+/m1/s1
InChIKeyKBTJKMXGJSIRDL-ZJUUUORDSA-N
XLogP1.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 72878479) is N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1C1CC1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is KBTJKMXGJSIRDL-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-21(19,20)16-10-7-17(6-9(10)8-2-3-8)11(18)4-5-12(13,14)15/h8-10,16H,2-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide?
N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 328.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 72878479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).