1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane

C55H53ClF4N12O9 — CID 161108789

IUPAC1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
SMILESC.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)C(F)(F)[C@@H]1O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)c1ccccc1
InChIInChI=1S/C21H19ClO2.C17H16F2N6O3.C16H14F2N6O4.CH4/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-2-10-12(26)17(18,19)16(28-10)25-14-11(23-24-25)13(20-8-21-14)22-15(27)9-6-4-3-5-7-9;17-16(18)11(26)9(6-25)28-15(16)24-13-10(22-23-24)12(19-7-20-13)21-14(27)8-4-2-1-3-5-8;/h3-15H,1-2H3;3-8,10,12,16,26H,2H2,1H3,(H,20,21,22,27);1-5,7,9,11,15,25-26H,6H2,(H,19,20,21,27);1H4/t;10-,12-,16-;9-,11-,15-;/m.11./s1
InChIKeyUJKOCHWIICWBIV-WOPNUUGMSA-N
MW1137.55 g/mol
LogP8.01
Rot. Bonds13

About 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane

1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane (PubChem CID 161108789) has the molecular formula C55H53ClF4N12O9 and a molecular weight of 1137.55 g/mol. Its IUPAC name is 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane.

Molecular Properties

Compound Name1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
PubChem CID161108789
Molecular FormulaC55H53ClF4N12O9
Molecular Weight1137.55 g/mol
Exact Mass1136.37
IUPAC Name1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane
SMILESC.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)C(F)(F)[C@@H]1O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)c1ccccc1
InChIInChI=1S/C21H19ClO2.C17H16F2N6O3.C16H14F2N6O4.CH4/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-2-10-12(26)17(18,19)16(28-10)25-14-11(23-24-25)13(20-8-21-14)22-15(27)9-6-4-3-5-7-9;17-16(18)11(26)9(6-25)28-15(16)24-13-10(22-23-24)12(19-7-20-13)21-14(27)8-4-2-1-3-5-8;/h3-15H,1-2H3;3-8,10,12,16,26H,2H2,1H3,(H,20,21,22,27);1-5,7,9,11,15,25-26H,6H2,(H,19,20,21,27);1H4/t;10-,12-,16-;9-,11-,15-;/m.11./s1
InChIKeyUJKOCHWIICWBIV-WOPNUUGMSA-N
XLogP8.01
TPSA268.79 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.55
LogP ≤ 58.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
n6-benzoyl-5'-o-(4,4-dimethoxytrityl)-2'-deoxyadenosine-3'-succinate, tea salt
CID 138375999
N-benzoyl-2'-O-[n2,n6-bis(trifluoroacetyl)lysyl]aminohexyl-5'-O-(4,4'-dimethoxytrityl)adenosine
CID 129840965
5'-(4,4'-dimethoxytrityl)-N-benzoyl-2'-deoxyadenosine
CID 18646768
4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide
CID 10327293
N-[7-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxytetrahydro-2-furanyl)-7H-imidazo[4,5-c]pyridazin-4-yl]benzamide
CID 45926541
3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide
CID 90663372
4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzamide
CID 90663373
4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-phenylmethyl]benzamide
CID 90663374
4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]benzamide
CID 90663378
3-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-bis(4-methoxyphenyl)methyl]-N-propan-2-ylbenzamide
CID 90663391
4-[[[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-(4-methoxyphenyl)-(4-methylphenyl)methyl]-N-propan-2-ylbenzamide
CID 90663397

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
The IUPAC name of 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane (CID 161108789) is 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane.
What is the SMILES notation for 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
The canonical SMILES for 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane is C.CC[C@H]1O[C@@H](n2nnc3c(NC(=O)c4ccccc4)ncnc32)C(F)(F)[C@@H]1O.COc1ccc(C(Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F)c1ccccc1.
What is the InChIKey of 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
The InChIKey is UJKOCHWIICWBIV-WOPNUUGMSA-N. The full InChI is InChI=1S/C21H19ClO2.C17H16F2N6O3.C16H14F2N6O4.CH4/c1-23-19-12-8-17(9-13-19)21(22,16-6-4-3-5-7-16)18-10-14-20(24-2)15-11-18;1-2-10-12(26)17(18,19)16(28-10)25-14-11(23-24-25)13(20-8-21-14)22-15(27)9-6-4-3-5-7-9;17-16(18)11(26)9(6-25)28-15(16)24-13-10(22-23-24)12(19-7-20-13)21-14(27)8-4-2-1-3-5-8;/h3-15H,1-2H3;3-8,10,12,16,26H,2H2,1H3,(H,20,21,22,27);1-5,7,9,11,15,25-26H,6H2,(H,19,20,21,27);1H4/t;10-,12-,16-;9-,11-,15-;/m.11./s1.
What are the key properties of 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane?
1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane has a molecular weight of 1137.55 g/mol, XLogP of 8.01, 13 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene;N-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;N-[3-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-hydroxyoxolan-2-yl]triazolo[4,5-d]pyrimidin-7-yl]benzamide;methane is sourced from PubChem (CID 161108789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).