methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride

C22H28ClF3N6O — CID 160670068

IUPACmethane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESC.COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CCCC(N)C1c1ccccc1.Cl
InChIInChI=1S/C21H23F3N6O.CH4.ClH/c1-31-18-10-9-16(30-20(21(22,23)24)26-27-28-30)12-15(18)13-29-11-5-8-17(25)19(29)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19H,5,8,11,13,25H2,1H3;1H4;1H
InChIKeyHMCUGCKSIAZWKO-UHFFFAOYSA-N
MW484.95 g/mol
LogP4.41
Rot. Bonds5

About methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride

methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (PubChem CID 160670068) has the molecular formula C22H28ClF3N6O and a molecular weight of 484.95 g/mol. Its IUPAC name is methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Namemethane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
PubChem CID160670068
Molecular FormulaC22H28ClF3N6O
Molecular Weight484.95 g/mol
Exact Mass484.20
IUPAC Namemethane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
SMILESC.COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CCCC(N)C1c1ccccc1.Cl
InChIInChI=1S/C21H23F3N6O.CH4.ClH/c1-31-18-10-9-16(30-20(21(22,23)24)26-27-28-30)12-15(18)13-29-11-5-8-17(25)19(29)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19H,5,8,11,13,25H2,1H3;1H4;1H
InChIKeyHMCUGCKSIAZWKO-UHFFFAOYSA-N
XLogP4.41
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The IUPAC name of methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride (CID 160670068) is methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The canonical SMILES for methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is C.COc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CCCC(N)C1c1ccccc1.Cl.
What is the InChIKey of methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
The InChIKey is HMCUGCKSIAZWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O.CH4.ClH/c1-31-18-10-9-16(30-20(21(22,23)24)26-27-28-30)12-15(18)13-29-11-5-8-17(25)19(29)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19H,5,8,11,13,25H2,1H3;1H4;1H.
What are the key properties of methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride?
methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride has a molecular weight of 484.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 160670068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).