Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid

C₅₅H₆₀F₆N₈O₅ — CID 158875512

About Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid

Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid (PubChem CID 158875512) has the molecular formula C₅₅H₆₀F₆N₈O₅ and a molecular weight of 1027.12 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid
• PubChem CID: 158875512
• Molecular Formula: C₅₅H₆₀F₆N₈O₅
• Molecular Weight: 1027.12 g/mol
• Exact Mass: 1026.46
• IUPAC Name: tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.Cn1ncc(C2CC2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cn1ncc(C2CC2)c1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C25H25F3N4O.C16H22F2N2O2.C14H13FN2O2/c1-32-24(19(12-30-32)14-2-3-14)16-4-6-18(21(27)11-16)25(33)31-23-13-29-9-8-17(23)15-5-7-20(26)22(28)10-15;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-17-13(11(7-16-17)8-2-3-8)9-4-5-10(14(18)19)12(15)6-9/h4-7,10-12,14,17,23,29H,2-3,8-9,13H2,1H3,(H,31,33);4-5,8,11,14H,6-7,9,19H2,1-3H3;4-8H,2-3H2,1H3,(H,18,19)/t17-,23+;11-,14+;/m00./s1
• InChIKey: JCJNAISJLVWJRE-FFOHSROBSA-N
• XLogP: 10.08
• TPSA: 169.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.12
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid?

The IUPAC name of Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid (CID 158875512) is tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid.

What is the SMILES notation for Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid?

The canonical SMILES for Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2ccc(F)c(F)c2)[C@H](N)C1.Cn1ncc(C2CC2)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cn1ncc(C2CC2)c1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid?

The InChIKey is JCJNAISJLVWJRE-FFOHSROBSA-N. The full InChI is InChI=1S/C25H25F3N4O.C16H22F2N2O2.C14H13FN2O2/c1-32-24(19(12-30-32)14-2-3-14)16-4-6-18(21(27)11-16)25(33)31-23-13-29-9-8-17(23)15-5-7-20(26)22(28)10-15;1-16(2,3)22-15(21)20-7-6-11(14(19)9-20)10-4-5-12(17)13(18)8-10;1-17-13(11(7-16-17)8-2-3-8)9-4-5-10(14(18)19)12(15)6-9/h4-7,10-12,14,17,23,29H,2-3,8-9,13H2,1H3,(H,31,33);4-5,8,11,14H,6-7,9,19H2,1-3H3;4-8H,2-3H2,1H3,(H,18,19)/t17-,23+;11-,14+;/m00./s1.

What are the key properties of Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid?

Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid has a molecular weight of 1027.12 g/mol, XLogP of 10.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3S,4S)-3-amino-4-(3,4-difluorophenyl)piperidine-1-carboxylate;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluorobenzamide;4-(4-cyclopropyl-1-methylpyrazol-5-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 158875512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158875512 — identifiers, structure, computed properties (public domain)

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