tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate

C24H27F6NO3 — CID 20597109

IUPACtert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate
SMILESCCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H27F6NO3/c1-5-22(17-9-7-6-8-10-17,31-20(32)34-21(2,3)4)15-33-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h6-13H,5,14-15H2,1-4H3,(H,31,32)
InChIKeyGVULZDMXVVDNSP-UHFFFAOYSA-N
MW491.47 g/mol
LogP7.07
Rot. Bonds7

About tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate

tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate (PubChem CID 20597109) has the molecular formula C24H27F6NO3 and a molecular weight of 491.47 g/mol. Its IUPAC name is tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate
PubChem CID20597109
Molecular FormulaC24H27F6NO3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Nametert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate
SMILESCCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H27F6NO3/c1-5-22(17-9-7-6-8-10-17,31-20(32)34-21(2,3)4)15-33-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h6-13H,5,14-15H2,1-4H3,(H,31,32)
InChIKeyGVULZDMXVVDNSP-UHFFFAOYSA-N
XLogP7.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-5-phenylpyrrolidin-2-one
CID 10194796
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
2-({[3,5-Bis(trifluoromethyl)phenyl]methoxy}methyl)-2-phenylpiperidine
CID 44346206
(R)-2-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2-phenyl-piperidine
CID 10047567
2-(3,5-Bis-trifluoromethyl-benzyloxy)-1-methyl-1-phenyl-ethylamine
CID 44326281
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
Phenylmethyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,4-dihydro-2-phenyl-1(2H)-pyridinecarboxylate
CID 58633913
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylbut-3-en-2-yl]carbamate
CID 89090977
benzyl N-[(2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 89091109
benzyl N-[(E,2S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(1,3-dioxan-2-yl)-2-phenylbut-3-en-2-yl]carbamate
CID 135001595
tert-butyl (2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 135013934
benzyl N-[2-fluoro-1-(2-fluorophenyl)-2-iodo-1-phenylethyl]carbamate
CID 162410645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate (CID 20597109) is tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate is CCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate?
The InChIKey is GVULZDMXVVDNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6NO3/c1-5-22(17-9-7-6-8-10-17,31-20(32)34-21(2,3)4)15-33-14-16-11-18(23(25,26)27)13-19(12-16)24(28,29)30/h6-13H,5,14-15H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate?
tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate has a molecular weight of 491.47 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 20597109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).