tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C50H62F6N6O6 — CID 160522001

About tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 160522001) has the molecular formula C50H62F6N6O6 and a molecular weight of 957.07 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 160522001
• Molecular Formula: C50H62F6N6O6
• Molecular Weight: 957.07 g/mol
• Exact Mass: 956.46
• IUPAC Name: tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@@H](c2ccccc2)C1.CN1CC[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C27H34F3N3O4.C23H28F3N3O2/c1-25(2,3)37-24(35)33-15-13-21(19(16-33)18-10-7-6-8-11-18)32-23(34)26(4,5)17-36-22-20(27(28,29)30)12-9-14-31-22;1-22(2,15-31-20-18(23(24,25)26)10-7-12-27-20)21(30)28-19-11-13-29(3)14-17(19)16-8-5-4-6-9-16/h6-12,14,19,21H,13,15-17H2,1-5H3,(H,32,34);4-10,12,17,19H,11,13-15H2,1-3H3,(H,28,30)/t19-,21+;17-,19+/m10/s1
• InChIKey: QUJYKKSKDMPSFY-XWFAEUCRSA-N
• XLogP: 9.52
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.07
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 160522001) is tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@@H](c2ccccc2)C1.CN1CC[C@@H](NC(=O)C(C)(C)COc2ncccc2C(F)(F)F)[C@H](c2ccccc2)C1.

What is the InChIKey of tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is QUJYKKSKDMPSFY-XWFAEUCRSA-N. The full InChI is InChI=1S/C27H34F3N3O4.C23H28F3N3O2/c1-25(2,3)37-24(35)33-15-13-21(19(16-33)18-10-7-6-8-11-18)32-23(34)26(4,5)17-36-22-20(27(28,29)30)12-9-14-31-22;1-22(2,15-31-20-18(23(24,25)26)10-7-12-27-20)21(30)28-19-11-13-29(3)14-17(19)16-8-5-4-6-9-16/h6-12,14,19,21H,13,15-17H2,1-5H3,(H,32,34);4-10,12,17,19H,11,13-15H2,1-3H3,(H,28,30)/t19-,21+;17-,19+/m10/s1.

What are the key properties of tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 957.07 g/mol, XLogP of 9.52, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-[[2,2-dimethyl-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]-3-phenylpiperidine-1-carboxylate;2,2-dimethyl-N-[(3R,4R)-1-methyl-3-phenylpiperidin-4-yl]-3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 160522001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).