tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate

C27H29F6N5O3 — CID 58993691

IUPACtert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(-n3nnnc3C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H29F6N5O3/c1-24(2,3)41-23(39)37-11-9-25(10-12-37,19-7-5-4-6-8-19)17-40-16-18-13-20(26(28,29)30)15-21(14-18)38-22(27(31,32)33)34-35-36-38/h4-8,13-15H,9-12,16-17H2,1-3H3
InChIKeyOVIFEOUSTXIEDU-UHFFFAOYSA-N
MW585.55 g/mol
LogP6.19
Rot. Bonds6

About tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate

tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate (PubChem CID 58993691) has the molecular formula C27H29F6N5O3 and a molecular weight of 585.55 g/mol. Its IUPAC name is tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate
PubChem CID58993691
Molecular FormulaC27H29F6N5O3
Molecular Weight585.55 g/mol
Exact Mass585.22
IUPAC Nametert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCc2cc(-n3nnnc3C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H29F6N5O3/c1-24(2,3)41-23(39)37-11-9-25(10-12-37,19-7-5-4-6-8-19)17-40-16-18-13-20(26(28,29)30)15-21(14-18)38-22(27(31,32)33)34-35-36-38/h4-8,13-15H,9-12,16-17H2,1-3H3
InChIKeyOVIFEOUSTXIEDU-UHFFFAOYSA-N
XLogP6.19
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-Phenyl-4-((3-(trifluoromethyl)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyloxy)methyl)piperidine
CID 24785445
4-((3-(5-Methyl-1H-tetrazol-1-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine
CID 58993452
2-Benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane
CID 21219127
(2S,3S)-2-benzhydryl-3-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxy]-1-azabicyclo[2.2.2]octane
CID 18391368
Tert-butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 18942152
1-(4-Chlorobut-2-ynyl)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
CID 18942154
[2S,3S]-1-(4-chlorobut-2-yn-1-yl)-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 57123707
[2S,3S]-1-tert-butoxycarbonyl-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 57127052
[2S,3S]-1-(4-azidobut-2-yn-1-yl)-2-phenyl-3-[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenylmethoxy]piperidine
CID 57171522
benzyl 7-[5-(trifluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57880413
tert-Butyl 4-((3-(5-methyl-1H-tetrazol-1-yl)-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993687
benzyl N-[[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]carbamate
CID 59049946

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate (CID 58993691) is tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCc2cc(-n3nnnc3C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate?
The InChIKey is OVIFEOUSTXIEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N5O3/c1-24(2,3)41-23(39)37-11-9-25(10-12-37,19-7-5-4-6-8-19)17-40-16-18-13-20(26(28,29)30)15-21(14-18)38-22(27(31,32)33)34-35-36-38/h4-8,13-15H,9-12,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate?
tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate has a molecular weight of 585.55 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58993691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).