4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid

C23H21F6N5O3 — CID 87544285

IUPAC4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COCc2cc(-n3nnnc3C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C23H21F6N5O3/c24-22(25,26)17-10-15(11-18(12-17)34-19(23(27,28)29)30-31-32-34)13-37-14-21(16-4-2-1-3-5-16)6-8-33(9-7-21)20(35)36/h1-5,10-12H,6-9,13-14H2,(H,35,36)
InChIKeyAFYLDXSVDGNLCR-UHFFFAOYSA-N
MW529.44 g/mol
LogP4.93
Rot. Bonds6

About 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid

4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid (PubChem CID 87544285) has the molecular formula C23H21F6N5O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid
PubChem CID87544285
Molecular FormulaC23H21F6N5O3
Molecular Weight529.44 g/mol
Exact Mass529.15
IUPAC Name4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COCc2cc(-n3nnnc3C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C23H21F6N5O3/c24-22(25,26)17-10-15(11-18(12-17)34-19(23(27,28)29)30-31-32-34)13-37-14-21(16-4-2-1-3-5-16)6-8-33(9-7-21)20(35)36/h1-5,10-12H,6-9,13-14H2,(H,35,36)
InChIKeyAFYLDXSVDGNLCR-UHFFFAOYSA-N
XLogP4.93
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
[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
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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid (CID 87544285) is 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(COCc2cc(-n3nnnc3C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid?
The InChIKey is AFYLDXSVDGNLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6N5O3/c24-22(25,26)17-10-15(11-18(12-17)34-19(23(27,28)29)30-31-32-34)13-37-14-21(16-4-2-1-3-5-16)6-8-33(9-7-21)20(35)36/h1-5,10-12H,6-9,13-14H2,(H,35,36).
What are the key properties of 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid?
4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid has a molecular weight of 529.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87544285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).