[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C16H20F3NO3S — CID 57186970

IUPAC[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3S/c1-3-4-12-9-20(24(2,22)23)10-14(12)15(21)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14?/m0/s1
InChIKeyGTVBQCWWDGFRMS-NBFOIZRFSA-N
MW363.40 g/mol
LogP3.20
Rot. Bonds5

About [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 57186970) has the molecular formula C16H20F3NO3S and a molecular weight of 363.40 g/mol. Its IUPAC name is [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID57186970
Molecular FormulaC16H20F3NO3S
Molecular Weight363.40 g/mol
Exact Mass363.11
IUPAC Name[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3S/c1-3-4-12-9-20(24(2,22)23)10-14(12)15(21)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14?/m0/s1
InChIKeyGTVBQCWWDGFRMS-NBFOIZRFSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminooxolan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 116587577
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
CID 139338943
2-[4-(trifluoromethyl)benzoyl]cyclohexane-1-carboxylic acid
CID 69189577
[4-[(3S)-3-ethyl-1-methylsulfonylpyrrolidin-3-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 95112299
1-methyl-N-[(3R,4S)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-2-oxopyridine-4-carboxamide
CID 72927676
N-(1-butylsulfonylpiperidin-4-yl)-4-(trifluoromethyl)benzamide
CID 108563028
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
4-(trifluoromethyl)-N-[5-[[4-(trifluoromethyl)benzoyl]amino]-2-bicyclo[2.2.1]heptanyl]benzamide
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2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(trifluoromethyl)benzamide
CID 56859454
N-[(3R,4S)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 86298077
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134703969

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 57186970) is [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CCC[C@H]1CN(S(C)(=O)=O)CC1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is GTVBQCWWDGFRMS-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H20F3NO3S/c1-3-4-12-9-20(24(2,22)23)10-14(12)15(21)11-5-7-13(8-6-11)16(17,18)19/h5-8,12,14H,3-4,9-10H2,1-2H3/t12-,14?/m0/s1.
What are the key properties of [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 363.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 57186970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).