[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane

C37H48F4N2O4 — CID 160749490

IUPAC[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane
SMILESC.C.COCC12CC(C(=O)N3CC(F)CC3c3cccc(F)c3)(C1)C2.O=C(N1CC(F)CC1c1cccc(F)c1)C12CC(CO)(C1)C2
InChIInChI=1S/C18H21F2NO2.C17H19F2NO2.2CH4/c1-23-11-17-8-18(9-17,10-17)16(22)21-7-14(20)6-15(21)12-3-2-4-13(19)5-12;18-12-3-1-2-11(4-12)14-5-13(19)6-20(14)15(22)17-7-16(8-17,9-17)10-21;;/h2-5,14-15H,6-11H2,1H3;1-4,13-14,21H,5-10H2;2*1H4
InChIKeyRWPZJWMGSIYPFH-UHFFFAOYSA-N
MW660.79 g/mol
LogP7.13
Rot. Bonds7

About [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane

[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane (PubChem CID 160749490) has the molecular formula C37H48F4N2O4 and a molecular weight of 660.79 g/mol. Its IUPAC name is [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane.

Molecular Properties

Compound Name[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane
PubChem CID160749490
Molecular FormulaC37H48F4N2O4
Molecular Weight660.79 g/mol
Exact Mass660.36
IUPAC Name[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane
SMILESC.C.COCC12CC(C(=O)N3CC(F)CC3c3cccc(F)c3)(C1)C2.O=C(N1CC(F)CC1c1cccc(F)c1)C12CC(CO)(C1)C2
InChIInChI=1S/C18H21F2NO2.C17H19F2NO2.2CH4/c1-23-11-17-8-18(9-17,10-17)16(22)21-7-14(20)6-15(21)12-3-2-4-13(19)5-12;18-12-3-1-2-11(4-12)14-5-13(19)6-20(14)15(22)17-7-16(8-17,9-17)10-21;;/h2-5,14-15H,6-11H2,1H3;1-4,13-14,21H,5-10H2;2*1H4
InChIKeyRWPZJWMGSIYPFH-UHFFFAOYSA-N
XLogP7.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane?
The IUPAC name of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane (CID 160749490) is [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane.
What is the SMILES notation for [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane?
The canonical SMILES for [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane is C.C.COCC12CC(C(=O)N3CC(F)CC3c3cccc(F)c3)(C1)C2.O=C(N1CC(F)CC1c1cccc(F)c1)C12CC(CO)(C1)C2.
What is the InChIKey of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane?
The InChIKey is RWPZJWMGSIYPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO2.C17H19F2NO2.2CH4/c1-23-11-17-8-18(9-17,10-17)16(22)21-7-14(20)6-15(21)12-3-2-4-13(19)5-12;18-12-3-1-2-11(4-12)14-5-13(19)6-20(14)15(22)17-7-16(8-17,9-17)10-21;;/h2-5,14-15H,6-11H2,1H3;1-4,13-14,21H,5-10H2;2*1H4.
What are the key properties of [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane?
[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane has a molecular weight of 660.79 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;[4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]-[3-(methoxymethyl)-1-bicyclo[1.1.1]pentanyl]methanone;methane is sourced from PubChem (CID 160749490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).