tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate

C37H37F3N4O5 — CID 165141473

About tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 165141473) has the molecular formula C37H37F3N4O5 and a molecular weight of 674.72 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
• PubChem CID: 165141473
• Molecular Formula: C37H37F3N4O5
• Molecular Weight: 674.72 g/mol
• Exact Mass: 674.27
• IUPAC Name: tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
• SMILES: COc1ccc(-c2c(OC(F)F)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2-c2ccc(C#N)c(F)c2)cc1OCc1ccccc1
• InChI: InChI=1S/C37H37F3N4O5/c1-37(2,3)49-36(45)42-27-14-16-44(17-15-27)32-20-31(48-35(39)40)33(34(43-32)25-10-11-26(21-41)28(38)18-25)24-12-13-29(46-4)30(19-24)47-22-23-8-6-5-7-9-23/h5-13,18-20,27,35H,14-17,22H2,1-4H3,(H,42,45)
• InChIKey: DGRFICATDGBAQN-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 105.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.72
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate (CID 165141473) is tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate is COc1ccc(-c2c(OC(F)F)cc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2-c2ccc(C#N)c(F)c2)cc1OCc1ccccc1.

What is the InChIKey of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?

The InChIKey is DGRFICATDGBAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N4O5/c1-37(2,3)49-36(45)42-27-14-16-44(17-15-27)32-20-31(48-35(39)40)33(34(43-32)25-10-11-26(21-41)28(38)18-25)24-12-13-29(46-4)30(19-24)47-22-23-8-6-5-7-9-23/h5-13,18-20,27,35H,14-17,22H2,1-4H3,(H,42,45).

What are the key properties of tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 674.72 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 165141473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).