(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride

C22H27Cl2F3N6O — CID 67617499

IUPAC(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C22H25F3N6O.2ClH/c1-14-5-7-15(8-6-14)20-18(4-3-11-26-20)27-13-16-12-17(9-10-19(16)32-2)31-21(22(23,24)25)28-29-30-31;;/h5-10,12,18,20,26-27H,3-4,11,13H2,1-2H3;2*1H/t18-,20-;;/m0../s1
InChIKeyFZLUWHLTXAMSLJ-OINVMNEBSA-N
MW519.40 g/mol
LogP4.42
Rot. Bonds6

About (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride

(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride (PubChem CID 67617499) has the molecular formula C22H27Cl2F3N6O and a molecular weight of 519.40 g/mol. Its IUPAC name is (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
PubChem CID67617499
Molecular FormulaC22H27Cl2F3N6O
Molecular Weight519.40 g/mol
Exact Mass518.16
IUPAC Name(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C22H25F3N6O.2ClH/c1-14-5-7-15(8-6-14)20-18(4-3-11-26-20)27-13-16-12-17(9-10-19(16)32-2)31-21(22(23,24)25)28-29-30-31;;/h5-10,12,18,20,26-27H,3-4,11,13H2,1-2H3;2*1H/t18-,20-;;/m0../s1
InChIKeyFZLUWHLTXAMSLJ-OINVMNEBSA-N
XLogP4.42
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 22106536
(2R,3R)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 22880725
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine
CID 21461222
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-amine
CID 22106569
(2S,3S)-2-cyclohexa-1,5-dien-1-yl-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]piperidin-3-amine
CID 162574248
N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 22106584
2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22106519
(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 67615665
(2R,3R)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22880685
N-[[2-methoxy-5-(5-propyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 23203376
(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22880695

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride?
The IUPAC name of (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride (CID 67617499) is (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride.
What is the SMILES notation for (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride?
The canonical SMILES for (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride is COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccc(C)cc1.Cl.Cl.
What is the InChIKey of (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride?
The InChIKey is FZLUWHLTXAMSLJ-OINVMNEBSA-N. The full InChI is InChI=1S/C22H25F3N6O.2ClH/c1-14-5-7-15(8-6-14)20-18(4-3-11-26-20)27-13-16-12-17(9-10-19(16)32-2)31-21(22(23,24)25)28-29-30-31;;/h5-10,12,18,20,26-27H,3-4,11,13H2,1-2H3;2*1H/t18-,20-;;/m0../s1.
What are the key properties of (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride?
(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride has a molecular weight of 519.40 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride is sourced from PubChem (CID 67617499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).