tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

C27H28F3NO2 — CID 75060161

IUPACtert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(c1cccc2ccccc12)N(CC=Cc1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H28F3NO2/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/h5-16,18-19H,17H2,1-4H3
InChIKeyXNQNDRRTIVUQPL-UHFFFAOYSA-N
MW455.52 g/mol
LogP7.87
Rot. Bonds5

About tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 75060161) has the molecular formula C27H28F3NO2 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID75060161
Molecular FormulaC27H28F3NO2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(c1cccc2ccccc12)N(CC=Cc1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H28F3NO2/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/h5-16,18-19H,17H2,1-4H3
InChIKeyXNQNDRRTIVUQPL-UHFFFAOYSA-N
XLogP7.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate with MolForge

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Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-6-ethylpiperidine-1-carboxylate
CID 57963505
N-methyl-N-(naphthalen-1-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 13671206
(6S)-6-[[benzyl(naphthalen-1-ylmethyl)amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 44410268
5,5-dimethylhex-3-ynyl N-ethyl-N-(naphthalen-1-ylmethyl)carbamate
CID 10246470
N-(naphthalen-1-ylmethyl)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 44457588
(1R)-N-methyl-1-(1-naphthyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 72708652
(1R)-N-methyl-1-(1-naphthyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 72708688
(1R)-N-methyl-1-(1-naphthyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 72708722
(1R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-1-(1-naphthyl)ethanamine
CID 72708723
N-methyl-N-(naphthalen-1-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 134792604
Cinacalcet carbamate
CID 15949807
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
CID 44632909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 75060161) is tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is CC(c1cccc2ccccc12)N(CC=Cc1cccc(C(F)(F)F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is XNQNDRRTIVUQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO2/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/h5-16,18-19H,17H2,1-4H3.
What are the key properties of tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 455.52 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-naphthalen-1-ylethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 75060161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).