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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Related Compounds

(2S,3S)-1-[[2-(2-fluoroethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
CID 90820898
1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3-phenylpiperidin-4-amine;hydrochloride
CID 69060465
(2S,3S)-1-[[2-methoxy-5-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;trihydrochloride
CID 67851502
(2S,3S)-1-[[5-(2,5-dimethylpyrrol-1-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 70169969
(2S,3S)-1-[(2-methoxy-5-pyridin-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;trihydrochloride
CID 70007552
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
(4R,8R,8aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-amine
CID 18346137
ethane;(3R,4S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methyl-3-phenylpiperidin-4-amine
CID 143317707
5-benzhydryl-1-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,3-dimethylpiperazine;dihydrochloride
CID 22674631
7-benzhydryl-9-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-6,9-diazaspiro[4.5]decane
CID 22674779
[(9aR)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-cyclopentylmethanone
CID 70019413
(8aS)-4-benzhydryl-2-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol;dihydrochloride
CID 70020328

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).