(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

C36H32F2N2O8 — CID 18663920

IUPAC(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C36H32F2N2O8/c1-39(19-21-3-11-25(12-4-21)47-27-15-7-23(37)8-16-27)33(41)29-30(32(36(45)46)31(29)35(43)44)34(42)40(2)20-22-5-13-26(14-6-22)48-28-17-9-24(38)10-18-28/h3-18,29-32H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-,31-,32-/m1/s1
InChIKeyLINWAMBVGYHTFJ-SEVDZJIVSA-N
MW658.65 g/mol
LogP5.81
Rot. Bonds12

About (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid

(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 18663920) has the molecular formula C36H32F2N2O8 and a molecular weight of 658.65 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID18663920
Molecular FormulaC36H32F2N2O8
Molecular Weight658.65 g/mol
Exact Mass658.21
IUPAC Name(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESCN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C36H32F2N2O8/c1-39(19-21-3-11-25(12-4-21)47-27-15-7-23(37)8-16-27)33(41)29-30(32(36(45)46)31(29)35(43)44)34(42)40(2)20-22-5-13-26(14-6-22)48-28-17-9-24(38)10-18-28/h3-18,29-32H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-,31-,32-/m1/s1
InChIKeyLINWAMBVGYHTFJ-SEVDZJIVSA-N
XLogP5.81
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770557
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069170
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 94010767
(4S)-N,1-dimethyl-2-oxo-N-[(4-phenoxyphenyl)methyl]imidazolidine-4-carboxamide
CID 95862292
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
2-[[(4-fluorophenyl)methyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 62821658
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
(1S,2R,3R,4R)-3,4-bis[[4-(3-methylphenoxy)phenyl]methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67602166

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 18663920) is (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is CN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)[C@H]1[C@@H](C(=O)O)[C@H](C(=O)O)[C@@H]1C(=O)N(C)Cc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is LINWAMBVGYHTFJ-SEVDZJIVSA-N. The full InChI is InChI=1S/C36H32F2N2O8/c1-39(19-21-3-11-25(12-4-21)47-27-15-7-23(37)8-16-27)33(41)29-30(32(36(45)46)31(29)35(43)44)34(42)40(2)20-22-5-13-26(14-6-22)48-28-17-9-24(38)10-18-28/h3-18,29-32H,19-20H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-,31-,32-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid?
(1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 658.65 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3,4-bis[[4-(4-fluorophenoxy)phenyl]methyl-methylcarbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 18663920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).