cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole

C69H86F8N12O11S — CID 159163573

About cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole

cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole (PubChem CID 159163573) has the molecular formula C69H86F8N12O11S and a molecular weight of 1443.57 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole
• PubChem CID: 159163573
• Molecular Formula: C69H86F8N12O11S
• Molecular Weight: 1443.57 g/mol
• Exact Mass: 1442.61
• IUPAC Name: cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole
• SMILES: CC(F)(F)c1ccc2c(C3CCN(C[C@@H]4C[C@H]4C(=O)O)CC3)noc2c1.COC(=O)C1C[C@H]1COS(C)(=O)=O.FC(F)(F)c1ccc2c(C3CCNCC3)noc2c1.NCCCn1ccnc1.O=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCC(c2noc3cc(C(F)(F)F)ccc23)CC1
• InChI: InChI=1S/C24H28F3N5O2.C19H22F2N2O3.C13H13F3N2O.C7H12O5S.C6H11N3/c25-24(26,27)18-2-3-19-21(13-18)34-30-22(19)16-4-9-31(10-5-16)14-17-12-20(17)23(33)29-6-1-8-32-11-7-28-15-32;1-19(20,21)13-2-3-14-16(9-13)26-22-17(14)11-4-6-23(7-5-11)10-12-8-15(12)18(24)25;14-13(15,16)9-1-2-10-11(7-9)19-18-12(10)8-3-5-17-6-4-8;1-11-7(8)6-3-5(6)4-12-13(2,9)10;7-2-1-4-9-5-3-8-6-9/h2-3,7,11,13,15-17,20H,1,4-6,8-10,12,14H2,(H,29,33);2-3,9,11-12,15H,4-8,10H2,1H3,(H,24,25);1-2,7-8,17H,3-6H2;5-6H,3-4H2,1-2H3;3,5-6H,1-2,4,7H2/t17-,20+;12-,15+;;5-,6?;/m00.0./s1
• InChIKey: KKUISZWHNPZACI-KICQLLAKSA-N
• XLogP: 11.22
• TPSA: 294.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.57
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole?

The IUPAC name of cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole (CID 159163573) is cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole.

What is the SMILES notation for cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole?

The canonical SMILES for cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole is CC(F)(F)c1ccc2c(C3CCN(C[C@@H]4C[C@H]4C(=O)O)CC3)noc2c1.COC(=O)C1C[C@H]1COS(C)(=O)=O.FC(F)(F)c1ccc2c(C3CCNCC3)noc2c1.NCCCn1ccnc1.O=C(NCCCn1ccnc1)[C@@H]1C[C@H]1CN1CCC(c2noc3cc(C(F)(F)F)ccc23)CC1.

What is the InChIKey of cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole?

The InChIKey is KKUISZWHNPZACI-KICQLLAKSA-N. The full InChI is InChI=1S/C24H28F3N5O2.C19H22F2N2O3.C13H13F3N2O.C7H12O5S.C6H11N3/c25-24(26,27)18-2-3-19-21(13-18)34-30-22(19)16-4-9-31(10-5-16)14-17-12-20(17)23(33)29-6-1-8-32-11-7-28-15-32;1-19(20,21)13-2-3-14-16(9-13)26-22-17(14)11-4-6-23(7-5-11)10-12-8-15(12)18(24)25;14-13(15,16)9-1-2-10-11(7-9)19-18-12(10)8-3-5-17-6-4-8;1-11-7(8)6-3-5(6)4-12-13(2,9)10;7-2-1-4-9-5-3-8-6-9/h2-3,7,11,13,15-17,20H,1,4-6,8-10,12,14H2,(H,29,33);2-3,9,11-12,15H,4-8,10H2,1H3,(H,24,25);1-2,7-8,17H,3-6H2;5-6H,3-4H2,1-2H3;3,5-6H,1-2,4,7H2/t17-,20+;12-,15+;;5-,6?;/m00.0./s1.

What are the key properties of cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole?

cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole has a molecular weight of 1443.57 g/mol, XLogP of 11.22, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[4-[6-(1,1-difluoroethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid;cis-(1R,2R)-N-(3-imidazol-1-ylpropyl)-2-[[4-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxamide;3-imidazol-1-ylpropan-1-amine;methyl (2R)-2-(methylsulfonyloxymethyl)cyclopropane-1-carboxylate;3-piperidin-4-yl-6-(trifluoromethyl)-1,2-benzoxazole is sourced from PubChem (CID 159163573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).