tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C68H74F8N10O8 — CID 158680963

About tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 158680963) has the molecular formula C68H74F8N10O8 and a molecular weight of 1311.39 g/mol. Its IUPAC name is tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 158680963
• Molecular Formula: C68H74F8N10O8
• Molecular Weight: 1311.39 g/mol
• Exact Mass: 1310.56
• IUPAC Name: tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(CC[C@H](O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2C[C@@H](F)CN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(CC[C@H](O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/2C34H37F4N5O4/c2*1-20-10-12-24-21(11-13-28(44)34(36,37)38)7-5-8-25(24)29(20)46-30-26(9-6-15-39-30)27-14-16-40-31(42-27)41-23-17-22(35)18-43(19-23)32(45)47-33(2,3)4/h2*5-10,12,14-16,22-23,28,44H,11,13,17-19H2,1-4H3,(H,40,41,42)/t22-,23-,28+;22-,23-,28-/m10/s1
• InChIKey: IFCUNGVCZRLSMX-MTHIETHSSA-N
• XLogP: 14.82
• TPSA: 219.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.39
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 158680963) is tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(CC[C@H](O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2C[C@@H](F)CN(C(=O)OC(C)(C)C)C2)n1.Cc1ccc2c(CC[C@H](O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@H](F)CN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is IFCUNGVCZRLSMX-MTHIETHSSA-N. The full InChI is InChI=1S/2C34H37F4N5O4/c2*1-20-10-12-24-21(11-13-28(44)34(36,37)38)7-5-8-25(24)29(20)46-30-26(9-6-15-39-30)27-14-16-40-31(42-27)41-23-17-22(35)18-43(19-23)32(45)47-33(2,3)4/h2*5-10,12,14-16,22-23,28,44H,11,13,17-19H2,1-4H3,(H,40,41,42)/t22-,23-,28+;22-,23-,28-/m10/s1.

What are the key properties of tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 1311.39 g/mol, XLogP of 14.82, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5R)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-5-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158680963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).