3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid

C32H37F3N4O4S — CID 163242871

About 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid

3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid (PubChem CID 163242871) has the molecular formula C32H37F3N4O4S and a molecular weight of 630.73 g/mol. Its IUPAC name is 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
• PubChem CID: 163242871
• Molecular Formula: C32H37F3N4O4S
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.25
• IUPAC Name: 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid
• SMILES: Cc1cccc(C)c1-c1cc(CCC(CC2(C(F)(F)F)CC2)NC(=O)OC(C)(C)C)nc(NSc2cccc(C(=O)O)c2)n1
• InChI: InChI=1S/C32H37F3N4O4S/c1-19-8-6-9-20(2)26(19)25-17-22(36-28(38-25)39-44-24-11-7-10-21(16-24)27(40)41)12-13-23(37-29(42)43-30(3,4)5)18-31(14-15-31)32(33,34)35/h6-11,16-17,23H,12-15,18H2,1-5H3,(H,37,42)(H,40,41)(H,36,38,39)
• InChIKey: NIPZIIHDTPNCQB-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The IUPAC name of 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid (CID 163242871) is 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid.

What is the SMILES notation for 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The canonical SMILES for 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid is Cc1cccc(C)c1-c1cc(CCC(CC2(C(F)(F)F)CC2)NC(=O)OC(C)(C)C)nc(NSc2cccc(C(=O)O)c2)n1.

What is the InChIKey of 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

The InChIKey is NIPZIIHDTPNCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O4S/c1-19-8-6-9-20(2)26(19)25-17-22(36-28(38-25)39-44-24-11-7-10-21(16-24)27(40)41)12-13-23(37-29(42)43-30(3,4)5)18-31(14-15-31)32(33,34)35/h6-11,16-17,23H,12-15,18H2,1-5H3,(H,37,42)(H,40,41)(H,36,38,39).

What are the key properties of 3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid?

3-[[4-(2,6-dimethylphenyl)-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid has a molecular weight of 630.73 g/mol, XLogP of 8.14, 11 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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(trifluoromethyl)cyclopropyl]butyl]pyrimidin-2-yl]amino]sulfanylbenzoic acid is sourced from PubChem (CID 163242871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).