tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

C27H32F3N5O3 — CID 58993704

IUPACtert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCn1nnc(-c2cc(COCC3(c4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H32F3N5O3/c1-25(2,3)38-24(36)35-12-10-26(11-13-35,21-8-6-5-7-9-21)18-37-17-19-14-20(23-31-33-34(4)32-23)16-22(15-19)27(28,29)30/h5-9,14-16H,10-13,17-18H2,1-4H3
InChIKeyDUHJIAROOFHURT-UHFFFAOYSA-N
MW531.58 g/mol
LogP5.38
Rot. Bonds6

About tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 58993704) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
PubChem CID58993704
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Nametert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate
SMILESCn1nnc(-c2cc(COCC3(c4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C27H32F3N5O3/c1-25(2,3)38-24(36)35-12-10-26(11-13-35,21-8-6-5-7-9-21)18-37-17-19-14-20(23-31-33-34(4)32-23)16-22(15-19)27(28,29)30/h5-9,14-16H,10-13,17-18H2,1-4H3
InChIKeyDUHJIAROOFHURT-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate (CID 58993704) is tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is Cn1nnc(-c2cc(COCC3(c4ccccc4)CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is DUHJIAROOFHURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-25(2,3)38-24(36)35-12-10-26(11-13-35,21-8-6-5-7-9-21)18-37-17-19-14-20(23-31-33-34(4)32-23)16-22(15-19)27(28,29)30/h5-9,14-16H,10-13,17-18H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[3-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 531.58 g/mol, XLogP of 5.38, 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-(2-methyltetrazol-5-yl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 58993704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).