4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid

C31H35F3N2O3S — CID 143905468

IUPAC4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N2O3S/c1-30(2,17-20-12-23-6-4-5-7-24(23)13-20)35-18-27(37)19-36(3)40-28-15-25(14-26(16-28)31(32,33)34)21-8-10-22(11-9-21)29(38)39/h4-11,14-16,20,27,35,37H,12-13,17-19H2,1-3H3,(H,38,39)/t27-/m1/s1
InChIKeyRGMUFECLMNENAH-HHHXNRCGSA-N
MW572.69 g/mol
LogP6.54
Rot. Bonds11

About 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid

4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 143905468) has the molecular formula C31H35F3N2O3S and a molecular weight of 572.69 g/mol. Its IUPAC name is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid
PubChem CID143905468
Molecular FormulaC31H35F3N2O3S
Molecular Weight572.69 g/mol
Exact Mass572.23
IUPAC Name4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H35F3N2O3S/c1-30(2,17-20-12-23-6-4-5-7-24(23)13-20)35-18-27(37)19-36(3)40-28-15-25(14-26(16-28)31(32,33)34)21-8-10-22(11-9-21)29(38)39/h4-11,14-16,20,27,35,37H,12-13,17-19H2,1-3H3,(H,38,39)/t27-/m1/s1
InChIKeyRGMUFECLMNENAH-HHHXNRCGSA-N
XLogP6.54
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid (CID 143905468) is 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid is CN(C[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)Sc1cc(-c2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is RGMUFECLMNENAH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35F3N2O3S/c1-30(2,17-20-12-23-6-4-5-7-24(23)13-20)35-18-27(37)19-36(3)40-28-15-25(14-26(16-28)31(32,33)34)21-8-10-22(11-9-21)29(38)39/h4-11,14-16,20,27,35,37H,12-13,17-19H2,1-3H3,(H,38,39)/t27-/m1/s1.
What are the key properties of 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid?
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 572.69 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylamino]sulfanyl-5-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 143905468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).