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

C31H35F3N2O3 — CID 59178660

IUPACtert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H35F3N2O3/c1-21(25-16-10-14-22-13-8-9-15-26(22)25)36(29(38)39-30(2,3)4)19-24-17-18-35(28(37)31(32,33)34)20-27(24)23-11-6-5-7-12-23/h5-16,21,24,27H,17-20H2,1-4H3/t21-,24?,27?/m1/s1
InChIKeyAKPBVKNRYYZYSD-SKAWFLRFSA-N
MW540.63 g/mol
LogP7.33
Rot. Bonds5

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

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate (PubChem CID 59178660) has the molecular formula C31H35F3N2O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
PubChem CID59178660
Molecular FormulaC31H35F3N2O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Nametert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H35F3N2O3/c1-21(25-16-10-14-22-13-8-9-15-26(22)25)36(29(38)39-30(2,3)4)19-24-17-18-35(28(37)31(32,33)34)20-27(24)23-11-6-5-7-12-23/h5-16,21,24,27H,17-20H2,1-4H3/t21-,24?,27?/m1/s1
InChIKeyAKPBVKNRYYZYSD-SKAWFLRFSA-N
XLogP7.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate (CID 59178660) is tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate is C[C@H](c1cccc2ccccc12)N(CC1CCN(C(=O)C(F)(F)F)CC1c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is AKPBVKNRYYZYSD-SKAWFLRFSA-N. The full InChI is InChI=1S/C31H35F3N2O3/c1-21(25-16-10-14-22-13-8-9-15-26(22)25)36(29(38)39-30(2,3)4)19-24-17-18-35(28(37)31(32,33)34)20-27(24)23-11-6-5-7-12-23/h5-16,21,24,27H,17-20H2,1-4H3/t21-,24?,27?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 540.63 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[[3-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 59178660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).