N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

C21H22F4N6O — CID 21197253

IUPACN-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFCOc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2
InChIKeyKSKJMSAKVZSMMV-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.57
Rot. Bonds7

About N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (PubChem CID 21197253) has the molecular formula C21H22F4N6O and a molecular weight of 450.44 g/mol. Its IUPAC name is N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.

Molecular Properties

Compound NameN-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
PubChem CID21197253
Molecular FormulaC21H22F4N6O
Molecular Weight450.44 g/mol
Exact Mass450.18
IUPAC NameN-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
SMILESFCOc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2
InChIKeyKSKJMSAKVZSMMV-UHFFFAOYSA-N
XLogP3.57
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Vofopitant
CID 6918331
Vofopitant Dihydrochloride
CID 6918330
(2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine
CID 127943
(18F)Spa-RQ
CID 6914513
(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 127944
(3R,4S)-N-ethyl-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 9828715
(2S,3S)-N-[[2-methoxy-5-(1,2,4-triazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10784942
N-{2-[(3R,4S)-4-({2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]benzyl}amino)-3-phenylpiperidin-1-yl]-2-oxoethyl}acetamide
CID 11852872
1-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone;hydrochloride
CID 57393954
N-[4-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]-4-oxobutyl]acetamide;hydrochloride
CID 57395694
(3R,4S)-N-ethyl-3-phenyl-4-[[5-[5-(trifluoromethyl)tetrazol-1-yl]-2,3-dihydro-1-benzofuran-7-yl]methylamino]piperidine-1-carboxamide
CID 57399171
1-[(3R,4S)-4-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methylamino]-3-phenylpiperidin-1-yl]ethanone;hydrochloride
CID 57400916

Frequently Asked Questions

What is the IUPAC name of N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The IUPAC name of N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine (CID 21197253) is N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine.
What is the SMILES notation for N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The canonical SMILES for N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is FCOc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1.
What is the InChIKey of N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
The InChIKey is KSKJMSAKVZSMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6O/c22-13-32-18-9-8-16(31-20(21(23,24)25)28-29-30-31)11-15(18)12-27-17-7-4-10-26-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26-27H,4,7,10,12-13H2.
What are the key properties of N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine?
N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine has a molecular weight of 450.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(fluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine is sourced from PubChem (CID 21197253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).