tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate

C27H30F3NO2 — CID 44632909

IUPACtert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H30F3NO2/c1-19(23-16-8-13-21-12-5-6-15-24(21)23)31(25(32)33-26(2,3)4)17-9-11-20-10-7-14-22(18-20)27(28,29)30/h5-8,10,12-16,18-19H,9,11,17H2,1-4H3/t19-/m1/s1
InChIKeyUTPFCXNXIHOQJC-LJQANCHMSA-N
MW457.54 g/mol
LogP7.79
Rot. Bonds6

About tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 44632909) has the molecular formula C27H30F3NO2 and a molecular weight of 457.54 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID44632909
Molecular FormulaC27H30F3NO2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
SMILESC[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H30F3NO2/c1-19(23-16-8-13-21-12-5-6-15-24(21)23)31(25(32)33-26(2,3)4)17-9-11-20-10-7-14-22(18-20)27(28,29)30/h5-8,10,12-16,18-19H,9,11,17H2,1-4H3/t19-/m1/s1
InChIKeyUTPFCXNXIHOQJC-LJQANCHMSA-N
XLogP7.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate (CID 44632909) is tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate is C[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is UTPFCXNXIHOQJC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30F3NO2/c1-19(23-16-8-13-21-12-5-6-15-24(21)23)31(25(32)33-26(2,3)4)17-9-11-20-10-7-14-22(18-20)27(28,29)30/h5-8,10,12-16,18-19H,9,11,17H2,1-4H3/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 457.54 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 44632909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).