3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

C32H37F3N4O5S — CID 163243190

IUPAC3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)c1C(F)(F)F
InChIInChI=1S/C32H37F3N4O5S/c1-18(2)13-22(36-23-15-31(16-23)11-12-31)17-44-28-26(32(33,34)35)27(25-19(3)7-5-8-20(25)4)37-30(38-28)39-45(42,43)24-10-6-9-21(14-24)29(40)41/h5-10,14,18,22-23,36H,11-13,15-17H2,1-4H3,(H,40,41)(H,37,38,39)/t22-/m1/s1
InChIKeyFWBPCFVREZPSFA-JOCHJYFZSA-N
MW646.73 g/mol
LogP6.60
Rot. Bonds12

About 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (PubChem CID 163243190) has the molecular formula C32H37F3N4O5S and a molecular weight of 646.73 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
PubChem CID163243190
Molecular FormulaC32H37F3N4O5S
Molecular Weight646.73 g/mol
Exact Mass646.24
IUPAC Name3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
SMILESCc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)c1C(F)(F)F
InChIInChI=1S/C32H37F3N4O5S/c1-18(2)13-22(36-23-15-31(16-23)11-12-31)17-44-28-26(32(33,34)35)27(25-19(3)7-5-8-20(25)4)37-30(38-28)39-45(42,43)24-10-6-9-21(14-24)29(40)41/h5-10,14,18,22-23,36H,11-13,15-17H2,1-4H3,(H,40,41)(H,37,38,39)/t22-/m1/s1
InChIKeyFWBPCFVREZPSFA-JOCHJYFZSA-N
XLogP6.60
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid (CID 163243190) is 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is Cc1cccc(C)c1-c1nc(NS(=O)(=O)c2cccc(C(=O)O)c2)nc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)c1C(F)(F)F.
What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
The InChIKey is FWBPCFVREZPSFA-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H37F3N4O5S/c1-18(2)13-22(36-23-15-31(16-23)11-12-31)17-44-28-26(32(33,34)35)27(25-19(3)7-5-8-20(25)4)37-30(38-28)39-45(42,43)24-10-6-9-21(14-24)29(40)41/h5-10,14,18,22-23,36H,11-13,15-17H2,1-4H3,(H,40,41)(H,37,38,39)/t22-/m1/s1.
What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid?
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid has a molecular weight of 646.73 g/mol, XLogP of 6.60, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-5-(trifluoromethyl)pyrimidin-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 163243190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).