(1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine

C22H24F3N5O2 — CID 155284469

IUPAC(1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine
SMILES[N-]=[N+]=NC1[C@@H]2CC[C@H]1CC(NCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C22H24F3N5O2/c23-22(24,25)31-18-4-2-1-3-16(18)20-17(21(32-29-20)12-5-6-12)11-27-15-9-13-7-8-14(10-15)19(13)28-30-26/h1-4,12-15,19,27H,5-11H2/t13-,14+,15?,19?
InChIKeyKNDLRWJDPZESOQ-WWMCIYDGSA-N
MW447.46 g/mol
LogP6.07
Rot. Bonds7

About (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine

(1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine (PubChem CID 155284469) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine
PubChem CID155284469
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name(1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine
SMILES[N-]=[N+]=NC1[C@@H]2CC[C@H]1CC(NCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2
InChIInChI=1S/C22H24F3N5O2/c23-22(24,25)31-18-4-2-1-3-16(18)20-17(21(32-29-20)12-5-6-12)11-27-15-9-13-7-8-14(10-15)19(13)28-30-26/h1-4,12-15,19,27H,5-11H2/t13-,14+,15?,19?
InChIKeyKNDLRWJDPZESOQ-WWMCIYDGSA-N
XLogP6.07
TPSA96.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine (CID 155284469) is (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine is [N-]=[N+]=NC1[C@@H]2CC[C@H]1CC(NCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2.
What is the InChIKey of (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine?
The InChIKey is KNDLRWJDPZESOQ-WWMCIYDGSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c23-22(24,25)31-18-4-2-1-3-16(18)20-17(21(32-29-20)12-5-6-12)11-27-15-9-13-7-8-14(10-15)19(13)28-30-26/h1-4,12-15,19,27H,5-11H2/t13-,14+,15?,19?.
What are the key properties of (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine?
(1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine has a molecular weight of 447.46 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-azido-N-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]bicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 155284469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).