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

C27H32F3N5O3 — CID 58993687

IUPACtert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCc1nnnn1-c1cc(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F3N5O3/c1-19-31-32-33-35(19)23-15-20(14-22(16-23)27(28,29)30)17-37-18-26(21-8-6-5-7-9-21)10-12-34(13-11-26)24(36)38-25(2,3)4/h5-9,14-16H,10-13,17-18H2,1-4H3
InChIKeyTUAVWUYFYMDNAV-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.48
Rot. Bonds6

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

tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 58993687) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID58993687
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Nametert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCc1nnnn1-c1cc(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H32F3N5O3/c1-19-31-32-33-35(19)23-15-20(14-22(16-23)27(28,29)30)17-37-18-26(21-8-6-5-7-9-21)10-12-34(13-11-26)24(36)38-25(2,3)4/h5-9,14-16H,10-13,17-18H2,1-4H3
InChIKeyTUAVWUYFYMDNAV-UHFFFAOYSA-N
XLogP5.48
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-phenyl-4-((3-(trifluoromethyl)-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyloxy)methyl)piperidine-1-carboxylate
CID 58993691
benzyl N-[[3-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]carbamate
CID 59049946
Butyl 3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 67634406
Tert-butyl 4-[[4-[2-fluoro-4-(tetrazol-1-yl)phenyl]phenyl]methoxy]piperidine-1-carboxylate
CID 68617679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 58993687) is tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is Cc1nnnn1-c1cc(COCC2(c3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is TUAVWUYFYMDNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-19-31-32-33-35(19)23-15-20(14-22(16-23)27(28,29)30)17-37-18-26(21-8-6-5-7-9-21)10-12-34(13-11-26)24(36)38-25(2,3)4/h5-9,14-16H,10-13,17-18H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 531.58 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 58993687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).