(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine

C21H24F3N6OP — CID 143926537

IUPAC(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine
SMILESNCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCP[C@H]1c1ccccc1
InChIInChI=1S/C21H24F3N6OP/c22-21(23,24)20-27-28-29-30(20)16-8-9-18(31-13-25)15(11-16)12-26-17-7-4-10-32-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26,32H,4,7,10,12-13,25H2/t17-,19-/m0/s1
InChIKeyZLZFSQFHCVHFLB-HKUYNNGSSA-N
MW464.43 g/mol
LogP3.65
Rot. Bonds7

About (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine

(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine (PubChem CID 143926537) has the molecular formula C21H24F3N6OP and a molecular weight of 464.43 g/mol. Its IUPAC name is (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine
PubChem CID143926537
Molecular FormulaC21H24F3N6OP
Molecular Weight464.43 g/mol
Exact Mass464.17
IUPAC Name(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine
SMILESNCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCP[C@H]1c1ccccc1
InChIInChI=1S/C21H24F3N6OP/c22-21(23,24)20-27-28-29-30(20)16-8-9-18(31-13-25)15(11-16)12-26-17-7-4-10-32-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26,32H,4,7,10,12-13,25H2/t17-,19-/m0/s1
InChIKeyZLZFSQFHCVHFLB-HKUYNNGSSA-N
XLogP3.65
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine?
The IUPAC name of (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine (CID 143926537) is (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine.
What is the SMILES notation for (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine?
The canonical SMILES for (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine is NCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCP[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine?
The InChIKey is ZLZFSQFHCVHFLB-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H24F3N6OP/c22-21(23,24)20-27-28-29-30(20)16-8-9-18(31-13-25)15(11-16)12-26-17-7-4-10-32-19(17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,17,19,26,32H,4,7,10,12-13,25H2/t17-,19-/m0/s1.
What are the key properties of (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine?
(2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine has a molecular weight of 464.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[2-(aminomethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylphosphinan-3-amine is sourced from PubChem (CID 143926537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).