1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C19H20F3NO4S — CID 99873503

IUPAC1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C19H20F3NO4S/c20-19(21,22)15-6-3-14(4-7-15)5-8-18(24)23-10-9-17(12-23)28(25,26)13-16-2-1-11-27-16/h1-4,6-7,11,17H,5,8-10,12-13H2/t17-/m1/s1
InChIKeyOBRQJJFCSLXURF-QGZVFWFLSA-N
MW415.43 g/mol
LogP3.45
Rot. Bonds6

About 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 99873503) has the molecular formula C19H20F3NO4S and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID99873503
Molecular FormulaC19H20F3NO4S
Molecular Weight415.43 g/mol
Exact Mass415.11
IUPAC Name1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C19H20F3NO4S/c20-19(21,22)15-6-3-14(4-7-15)5-8-18(24)23-10-9-17(12-23)28(25,26)13-16-2-1-11-27-16/h1-4,6-7,11,17H,5,8-10,12-13H2/t17-/m1/s1
InChIKeyOBRQJJFCSLXURF-QGZVFWFLSA-N
XLogP3.45
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-ditert-butylphenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 90590483
3-(4-chloro-3-fluorophenyl)-1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]propan-1-one
CID 71808880
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 90590567
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-3-naphthalen-1-ylpropan-1-one
CID 90590502
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-methylpropan-1-one
CID 90590612
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone
CID 99873496
N-(4-tert-butylphenyl)-4-(furan-2-ylmethylsulfonyl)piperidine-1-carboxamide
CID 90590653
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 99873503) is 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1ccc(C(F)(F)F)cc1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is OBRQJJFCSLXURF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20F3NO4S/c20-19(21,22)15-6-3-14(4-7-15)5-8-18(24)23-10-9-17(12-23)28(25,26)13-16-2-1-11-27-16/h1-4,6-7,11,17H,5,8-10,12-13H2/t17-/m1/s1.
What are the key properties of 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 415.43 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 99873503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).