(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane

C23H21F6N5O2 — CID 57313426

IUPAC(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H21F6N5O2/c24-22(25,26)20-31-32-33-34(20)16-7-8-18(36-23(27,28)29)17(11-16)15-12-21(35-13-15)9-4-10-30-19(21)14-5-2-1-3-6-14/h1-3,5-8,11,15,19,30H,4,9-10,12-13H2/t15-,19+,21-/m1/s1
InChIKeyMLMUBDXCQGADEE-MFMILTCTSA-N
MW513.44 g/mol
LogP4.95
Rot. Bonds4

About (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane

(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane (PubChem CID 57313426) has the molecular formula C23H21F6N5O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane
PubChem CID57313426
Molecular FormulaC23H21F6N5O2
Molecular Weight513.44 g/mol
Exact Mass513.16
IUPAC Name(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane
SMILESFC(F)(F)Oc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1
InChIInChI=1S/C23H21F6N5O2/c24-22(25,26)20-31-32-33-34(20)16-7-8-18(36-23(27,28)29)17(11-16)15-12-21(35-13-15)9-4-10-30-19(21)14-5-2-1-3-6-14/h1-3,5-8,11,15,19,30H,4,9-10,12-13H2/t15-,19+,21-/m1/s1
InChIKeyMLMUBDXCQGADEE-MFMILTCTSA-N
XLogP4.95
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane (CID 57313426) is (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane is FC(F)(F)Oc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@]2(CCCN[C@H]2c2ccccc2)C1.
What is the InChIKey of (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is MLMUBDXCQGADEE-MFMILTCTSA-N. The full InChI is InChI=1S/C23H21F6N5O2/c24-22(25,26)20-31-32-33-34(20)16-7-8-18(36-23(27,28)29)17(11-16)15-12-21(35-13-15)9-4-10-30-19(21)14-5-2-1-3-6-14/h1-3,5-8,11,15,19,30H,4,9-10,12-13H2/t15-,19+,21-/m1/s1.
What are the key properties of (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane?
(3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 513.44 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,10S)-10-phenyl-3-[2-(trifluoromethoxy)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 57313426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).