(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine

C21H24F2N6O — CID 67615665

IUPAC(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
SMILESCOc1ccc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N6O/c1-13-26-27-28-29(13)16-6-8-20(30-2)15(10-16)12-25-19-4-3-9-24-21(19)14-5-7-17(22)18(23)11-14/h5-8,10-11,19,21,24-25H,3-4,9,12H2,1-2H3/t19-,21-/m0/s1
InChIKeyWZCIRIZEJDPHGK-FPOVZHCZSA-N
MW414.46 g/mol
LogP2.84
Rot. Bonds6

About (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine

(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine (PubChem CID 67615665) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
PubChem CID67615665
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
SMILESCOc1ccc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H24F2N6O/c1-13-26-27-28-29(13)16-6-8-20(30-2)15(10-16)12-25-19-4-3-9-24-21(19)14-5-7-17(22)18(23)11-14/h5-8,10-11,19,21,24-25H,3-4,9,12H2,1-2H3/t19-,21-/m0/s1
InChIKeyWZCIRIZEJDPHGK-FPOVZHCZSA-N
XLogP2.84
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22106519
(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-methyltetrazol-1-yl)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-amine
CID 22106569
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-(tetrazol-1-yl)phenyl]methyl]piperidin-3-amine
CID 22106496
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-(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
(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-(4-methylphenyl)piperidin-3-amine;dihydrochloride
CID 67617499
(2S,3S)-N-[[2-methoxy-5-(5-methylsulfanyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22880695
N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 3025910
N-[[2-methoxy-5-(5-methylsulfonyltetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 22106506

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine?
The IUPAC name of (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine (CID 67615665) is (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine.
What is the SMILES notation for (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine?
The canonical SMILES for (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine is COc1ccc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine?
The InChIKey is WZCIRIZEJDPHGK-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-13-26-27-28-29(13)16-6-8-20(30-2)15(10-16)12-25-19-4-3-9-24-21(19)14-5-7-17(22)18(23)11-14/h5-8,10-11,19,21,24-25H,3-4,9,12H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine?
(2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine has a molecular weight of 414.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-difluorophenyl)-N-[[2-methoxy-5-(5-methyltetrazol-1-yl)phenyl]methyl]piperidin-3-amine is sourced from PubChem (CID 67615665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).