2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide

C14H21F3N2O4S — CID 167904582

IUPAC2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide
SMILESC[C@@H]1CN(C(=O)C2(C(F)(F)F)CC2)C[C@H]1CNC(=O)CS(C)(=O)=O
InChIInChI=1S/C14H21F3N2O4S/c1-9-6-19(12(21)13(3-4-13)14(15,16)17)7-10(9)5-18-11(20)8-24(2,22)23/h9-10H,3-8H2,1-2H3,(H,18,20)/t9-,10-/m1/s1
InChIKeyDLUIEBPGRSVTQP-NXEZZACHSA-N
MW370.39 g/mol
LogP0.58
Rot. Bonds5

About 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide

2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide (PubChem CID 167904582) has the molecular formula C14H21F3N2O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide
PubChem CID167904582
Molecular FormulaC14H21F3N2O4S
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC Name2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide
SMILESC[C@@H]1CN(C(=O)C2(C(F)(F)F)CC2)C[C@H]1CNC(=O)CS(C)(=O)=O
InChIInChI=1S/C14H21F3N2O4S/c1-9-6-19(12(21)13(3-4-13)14(15,16)17)7-10(9)5-18-11(20)8-24(2,22)23/h9-10H,3-8H2,1-2H3,(H,18,20)/t9-,10-/m1/s1
InChIKeyDLUIEBPGRSVTQP-NXEZZACHSA-N
XLogP0.58
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide (CID 167904582) is 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide is C[C@@H]1CN(C(=O)C2(C(F)(F)F)CC2)C[C@H]1CNC(=O)CS(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is DLUIEBPGRSVTQP-NXEZZACHSA-N. The full InChI is InChI=1S/C14H21F3N2O4S/c1-9-6-19(12(21)13(3-4-13)14(15,16)17)7-10(9)5-18-11(20)8-24(2,22)23/h9-10H,3-8H2,1-2H3,(H,18,20)/t9-,10-/m1/s1.
What are the key properties of 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide?
2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 370.39 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[[(3R,4S)-4-methyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 167904582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).