tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

C31H34F4N2O3 — CID 59178739

About tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate

tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (PubChem CID 59178739) has the molecular formula C31H34F4N2O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
• PubChem CID: 59178739
• Molecular Formula: C31H34F4N2O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate
• SMILES: C[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1cccc(F)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H34F4N2O3/c1-20(25-14-8-10-21-9-5-6-13-26(21)25)37(29(39)40-30(2,3)4)18-23-15-16-36(28(38)31(33,34)35)19-27(23)22-11-7-12-24(32)17-22/h5-14,17,20,23,27H,15-16,18-19H2,1-4H3/t20-,23?,27?/m1/s1
• InChIKey: XUDMXFZYFDUKQF-ZDCWCPCNSA-N
• XLogP: 7.47
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?

The IUPAC name of tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate (CID 59178739) is tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is C[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1cccc(F)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?

The InChIKey is XUDMXFZYFDUKQF-ZDCWCPCNSA-N. The full InChI is InChI=1S/C31H34F4N2O3/c1-20(25-14-8-10-21-9-5-6-13-26(21)25)37(29(39)40-30(2,3)4)18-23-15-16-36(28(38)31(33,34)35)19-27(23)22-11-7-12-24(32)17-22/h5-14,17,20,23,27H,15-16,18-19H2,1-4H3/t20-,23?,27?/m1/s1.

What are the key properties of tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate?

tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate has a molecular weight of 558.62 g/mol, XLogP of 7.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-(3-fluorophenyl)-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]-N-[(1R)-1-naphthalen-1-ylethyl]carbamate is sourced from PubChem (CID 59178739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).