1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone

C41H57F9N2O3S — CID 144882245

IUPAC1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC.CC.CC.CC.CC1CCCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)C1.Fc1cccc(F)c1COC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23FN2O2S.C16H10F8O.4C2H6/c1-13-3-2-9-19(11-13)17(21)20-10-8-16(12-20)23(22)15-6-4-14(18)5-7-15;17-12-7-4-8-13(18)11(12)9-25-14(15(19,20)21,16(22,23)24)10-5-2-1-3-6-10;4*1-2/h4-7,13,16H,2-3,8-12H2,1H3;1-8H,9H2;4*1-2H3
InChIKeyDPSRJMCDWPNFKG-UHFFFAOYSA-N
MW828.97 g/mol
LogP12.47
Rot. Bonds6

About 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone

1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 144882245) has the molecular formula C41H57F9N2O3S and a molecular weight of 828.97 g/mol. Its IUPAC name is 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID144882245
Molecular FormulaC41H57F9N2O3S
Molecular Weight828.97 g/mol
Exact Mass828.39
IUPAC Name1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC.CC.CC.CC.CC1CCCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)C1.Fc1cccc(F)c1COC(c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23FN2O2S.C16H10F8O.4C2H6/c1-13-3-2-9-19(11-13)17(21)20-10-8-16(12-20)23(22)15-6-4-14(18)5-7-15;17-12-7-4-8-13(18)11(12)9-25-14(15(19,20)21,16(22,23)24)10-5-2-1-3-6-10;4*1-2/h4-7,13,16H,2-3,8-12H2,1H3;1-8H,9H2;4*1-2H3
InChIKeyDPSRJMCDWPNFKG-UHFFFAOYSA-N
XLogP12.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.97
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone (CID 144882245) is 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone is CC.CC.CC.CC.CC1CCCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)C1.Fc1cccc(F)c1COC(c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is DPSRJMCDWPNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2S.C16H10F8O.4C2H6/c1-13-3-2-9-19(11-13)17(21)20-10-8-16(12-20)23(22)15-6-4-14(18)5-7-15;17-12-7-4-8-13(18)11(12)9-25-14(15(19,20)21,16(22,23)24)10-5-2-1-3-6-10;4*1-2/h4-7,13,16H,2-3,8-12H2,1H3;1-8H,9H2;4*1-2H3.
What are the key properties of 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone?
1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 828.97 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxymethyl]benzene;ethane;[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 144882245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).