bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid

C37H46F2N2O11 — CID 160676070

IUPACbis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1)c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1
InChIInChI=1S/C33H42F2N2O3.2C2H2O4/c34-25-21-23(13-15-29(25)39-31-11-3-1-9-27(31)36-17-5-6-18-36)33(38)24-14-16-30(26(35)22-24)40-32-12-4-2-10-28(32)37-19-7-8-20-37;2*3-1(4)2(5)6/h13-16,21-22,27-28,31-32H,1-12,17-20H2;2*(H,3,4)(H,5,6)/t27-,28-,31-,32-;;/m1../s1
InChIKeyRNNUVWFYFUVXKM-ZQAFRQJQSA-N
MW732.77 g/mol
LogP5.08
Rot. Bonds8

About bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid

bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid (PubChem CID 160676070) has the molecular formula C37H46F2N2O11 and a molecular weight of 732.77 g/mol. Its IUPAC name is bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid.

Molecular Properties

Compound Namebis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
PubChem CID160676070
Molecular FormulaC37H46F2N2O11
Molecular Weight732.77 g/mol
Exact Mass732.31
IUPAC Namebis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1)c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1
InChIInChI=1S/C33H42F2N2O3.2C2H2O4/c34-25-21-23(13-15-29(25)39-31-11-3-1-9-27(31)36-17-5-6-18-36)33(38)24-14-16-30(26(35)22-24)40-32-12-4-2-10-28(32)37-19-7-8-20-37;2*3-1(4)2(5)6/h13-16,21-22,27-28,31-32H,1-12,17-20H2;2*(H,3,4)(H,5,6)/t27-,28-,31-,32-;;/m1../s1
InChIKeyRNNUVWFYFUVXKM-ZQAFRQJQSA-N
XLogP5.08
TPSA191.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 18397545
bis[6-(2-piperidin-1-ylcyclohexyl)oxy-3-pyridinyl]methanone
CID 57126077
1-[3-fluoro-4-(2-methylcyclohexyl)oxyphenyl]ethanone
CID 43188667
bis[4-(2-morpholin-4-ylcyclohexyl)oxyphenyl]methanone
CID 57181681
[5-fluoro-6-methoxy-2-(methylamino)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylcyclohexyl)oxyphenyl]methanone
CID 20666874
[2-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]-thiophen-3-ylmethanone
CID 70126062
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
[3-methoxy-4-(2-pyrrolidin-1-ylcyclohexyl)oxyphenyl]methanediol
CID 20666845
[6-hydroxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]-[3-methoxy-4-[(1R,2R)-2-piperidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid
CID 158964351
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
3-fluoro-4-[(1-methylpiperidin-2-yl)methoxy]benzoic acid
CID 65469618
3-fluoro-4-piperidin-3-yloxybenzoic acid
CID 117096713

Frequently Asked Questions

What is the IUPAC name of bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?
The IUPAC name of bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid (CID 160676070) is bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid.
What is the SMILES notation for bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?
The canonical SMILES for bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1)c1ccc(O[C@@H]2CCCC[C@H]2N2CCCC2)c(F)c1.
What is the InChIKey of bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?
The InChIKey is RNNUVWFYFUVXKM-ZQAFRQJQSA-N. The full InChI is InChI=1S/C33H42F2N2O3.2C2H2O4/c34-25-21-23(13-15-29(25)39-31-11-3-1-9-27(31)36-17-5-6-18-36)33(38)24-14-16-30(26(35)22-24)40-32-12-4-2-10-28(32)37-19-7-8-20-37;2*3-1(4)2(5)6/h13-16,21-22,27-28,31-32H,1-12,17-20H2;2*(H,3,4)(H,5,6)/t27-,28-,31-,32-;;/m1../s1.
What are the key properties of bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid?
bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid has a molecular weight of 732.77 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-fluoro-4-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]oxyphenyl]methanone;oxalic acid is sourced from PubChem (CID 160676070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).