(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene

C22H21F3N6O2 — CID 20651452

IUPAC(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)nc1C1=C[C@]2(CCCC[C@H]2c2ccccc2)ON1
InChIInChI=1S/C22H21F3N6O2/c1-32-17-10-11-18(31-20(22(23,24)25)27-29-30-31)26-19(17)16-13-21(33-28-16)12-6-5-9-15(21)14-7-3-2-4-8-14/h2-4,7-8,10-11,13,15,28H,5-6,9,12H2,1H3/t15-,21-/m0/s1
InChIKeyKFHXVTYHGIQKGM-BTYIYWSLSA-N
MW458.44 g/mol
LogP4.06
Rot. Bonds4

About (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene

(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 20651452) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene
PubChem CID20651452
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESCOc1ccc(-n2nnnc2C(F)(F)F)nc1C1=C[C@]2(CCCC[C@H]2c2ccccc2)ON1
InChIInChI=1S/C22H21F3N6O2/c1-32-17-10-11-18(31-20(22(23,24)25)27-29-30-31)26-19(17)16-13-21(33-28-16)12-6-5-9-15(21)14-7-3-2-4-8-14/h2-4,7-8,10-11,13,15,28H,5-6,9,12H2,1H3/t15-,21-/m0/s1
InChIKeyKFHXVTYHGIQKGM-BTYIYWSLSA-N
XLogP4.06
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene (CID 20651452) is (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene is COc1ccc(-n2nnnc2C(F)(F)F)nc1C1=C[C@]2(CCCC[C@H]2c2ccccc2)ON1.
What is the InChIKey of (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is KFHXVTYHGIQKGM-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-32-17-10-11-18(31-20(22(23,24)25)27-29-30-31)26-19(17)16-13-21(33-28-16)12-6-5-9-15(21)14-7-3-2-4-8-14/h2-4,7-8,10-11,13,15,28H,5-6,9,12H2,1H3/t15-,21-/m0/s1.
What are the key properties of (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene?
(5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 458.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[3-methoxy-6-[5-(trifluoromethyl)tetrazol-1-yl]-2-pyridinyl]-6-phenyl-1-oxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 20651452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).