tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate

C25H29F3N6O3 — CID 142468076

IUPACtert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(35)33-14-12-24(36,13-15-33)16-34-31-21(30-32-34)19-6-4-5-7-20(19)29-18-10-8-17(9-11-18)25(26,27)28/h4-11,29,36H,12-16H2,1-3H3
InChIKeyJPFWQWWDSAAIEV-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 142468076) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
PubChem CID142468076
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Nametert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(35)33-14-12-24(36,13-15-33)16-34-31-21(30-32-34)19-6-4-5-7-20(19)29-18-10-8-17(9-11-18)25(26,27)28/h4-11,29,36H,12-16H2,1-3H3
InChIKeyJPFWQWWDSAAIEV-UHFFFAOYSA-N
XLogP4.86
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
CID 135372888
tert-butyl N-methyl-N-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 135372069
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
CID 146402521
1-tert-butyl-3-[2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]urea
CID 135372245
2-[2-[2-(methylamino)ethyl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372658
2-[5-[2-[4-(1,1-difluoroethyl)anilino]phenyl]tetrazol-2-yl]ethanol
CID 162609941
[3,3-dimethyl-2-[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]butyl] carbamate
CID 175016197
2-[2-(2-aminoethyl)tetrazol-5-yl]-N-[3-(trifluoromethyl)phenyl]aniline;tert-butyl N-[2-[5-[2-[3-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]ethyl]carbamate
CID 160643507
1-[5-[2-[4-(trifluoromethoxy)anilino]phenyl]tetrazol-2-yl]propan-2-one
CID 163775591
1-methylsulfonyl-3-[[5-[2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]methyl]pyrrolidin-3-ol
CID 157096104
2-[2-[(2R,3S)-3-methoxybutan-2-yl]tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 135372342
tert-butyl N-[1-[5-[2-[4-(trifluoromethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]cyclopropyl]carbamate
CID 146842182

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate (CID 142468076) is tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CC1.
What is the InChIKey of tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JPFWQWWDSAAIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-23(2,3)37-22(35)33-14-12-24(36,13-15-33)16-34-31-21(30-32-34)19-6-4-5-7-20(19)29-18-10-8-17(9-11-18)25(26,27)28/h4-11,29,36H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 518.54 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142468076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).