1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine

C17H22F5NOS3 — CID 178136893

IUPAC1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine
SMILESCSc1cc(COC(F)(F)F)c(SC)cc1CCN1CCC(SC(F)F)C1
InChIInChI=1S/C17H22F5NOS3/c1-25-14-8-12(10-24-17(20,21)22)15(26-2)7-11(14)3-5-23-6-4-13(9-23)27-16(18)19/h7-8,13,16H,3-6,9-10H2,1-2H3
InChIKeyMTAYNTPYBONGTE-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.74
Rot. Bonds9

About 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine

1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine (PubChem CID 178136893) has the molecular formula C17H22F5NOS3 and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine.

Molecular Properties

Compound Name1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine
PubChem CID178136893
Molecular FormulaC17H22F5NOS3
Molecular Weight447.56 g/mol
Exact Mass447.08
IUPAC Name1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine
SMILESCSc1cc(COC(F)(F)F)c(SC)cc1CCN1CCC(SC(F)F)C1
InChIInChI=1S/C17H22F5NOS3/c1-25-14-8-12(10-24-17(20,21)22)15(26-2)7-11(14)3-5-23-6-4-13(9-23)27-16(18)19/h7-8,13,16H,3-6,9-10H2,1-2H3
InChIKeyMTAYNTPYBONGTE-UHFFFAOYSA-N
XLogP5.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(difluoromethoxy)-1-[2-(8-methylsulfanylnaphthalen-1-yl)ethyl]pyrrolidine
CID 178091359
5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1-methyl-4-(trifluoromethyl)pyridin-2-one
CID 176690583
1-[2-(3,5-difluorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 55093529
3-[3-(4-fluorophenoxy)sulfanylpyrrolidin-1-yl]propane-1,2-diol
CID 142283468
3-fluoro-5-[2-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]phenol
CID 176695976
N-[1-[2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 165365067
2-(3-methylsulfanylpyrrolidin-1-yl)ethanol
CID 131031599
2-(3-methylsulfanylpyrrolidin-1-yl)ethanamine
CID 130757506
(2S)-2-[[(2S)-1-[3-(difluoromethylsulfanyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 166394164
3-[2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl]-5-methylsulfanyl-1H-indole
CID 176862227
1-[1-[2-(3,5-difluorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62615965
4-methylsulfanyl-1-(2,2,2-trifluoroethyl)piperidine
CID 146488819

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine?
The IUPAC name of 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine (CID 178136893) is 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine.
What is the SMILES notation for 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine?
The canonical SMILES for 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine is CSc1cc(COC(F)(F)F)c(SC)cc1CCN1CCC(SC(F)F)C1.
What is the InChIKey of 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine?
The InChIKey is MTAYNTPYBONGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F5NOS3/c1-25-14-8-12(10-24-17(20,21)22)15(26-2)7-11(14)3-5-23-6-4-13(9-23)27-16(18)19/h7-8,13,16H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine?
1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine has a molecular weight of 447.56 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-bis(methylsulfanyl)-4-(trifluoromethoxymethyl)phenyl]ethyl]-3-(difluoromethylsulfanyl)pyrrolidine is sourced from PubChem (CID 178136893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).