ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

C14H14F3N5O3 — CID 135721624

IUPACethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)n2nnnc2N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H14F3N5O3/c1-2-25-11(23)9-10(8-6-4-3-5-7-8)22-12(19-20-21-22)18-13(9,24)14(15,16)17/h3-7,9-10,24H,2H2,1H3,(H,18,19,21)/t9-,10+,13-/m0/s1
InChIKeyMBTXOILCHYWQCL-CWSCBRNRSA-N
MW357.29 g/mol
LogP1.12
Rot. Bonds3

About ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135721624) has the molecular formula C14H14F3N5O3 and a molecular weight of 357.29 g/mol. Its IUPAC name is ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135721624
Molecular FormulaC14H14F3N5O3
Molecular Weight357.29 g/mol
Exact Mass357.10
IUPAC Nameethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)n2nnnc2N[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H14F3N5O3/c1-2-25-11(23)9-10(8-6-4-3-5-7-8)22-12(19-20-21-22)18-13(9,24)14(15,16)17/h3-7,9-10,24H,2H2,1H3,(H,18,19,21)/t9-,10+,13-/m0/s1
InChIKeyMBTXOILCHYWQCL-CWSCBRNRSA-N
XLogP1.12
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (4R,5R,6S)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7065854
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
ethyl (5S,6S,7R)-5-hydroxy-5-methyl-2,7-diphenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135837025
ethyl (4S,5R,6S)-4-hydroxy-2-oxo-6-(3-phenoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6551821
ethyl (4R,5R,6S)-4-hydroxy-6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 51677573
ethyl (4S,5R,6S)-4-hydroxy-6-(3-hydroxyphenyl)-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 6552867
ethyl (4S,5S,6S)-4-hydroxy-2-oxo-6-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 42227841
ethyl (4S,5R,6S)-6-hydroxy-1-methyl-4-phenyl-2-sulfanylidene-6-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 25444869
ethyl (4R,5R,6S)-6-(3-bromophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7220992
ethyl (4R,5S,6R)-6-(3-chlorophenyl)-4-hydroxy-2-oxo-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 7741584
ethyl 4-hydroxy-2-oxo-6-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 45124239
ethyl (7S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 693619

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135721624) is ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)n2nnnc2N[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MBTXOILCHYWQCL-CWSCBRNRSA-N. The full InChI is InChI=1S/C14H14F3N5O3/c1-2-25-11(23)9-10(8-6-4-3-5-7-8)22-12(19-20-21-22)18-13(9,24)14(15,16)17/h3-7,9-10,24H,2H2,1H3,(H,18,19,21)/t9-,10+,13-/m0/s1.
What are the key properties of ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 357.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,6R,7S)-5-hydroxy-7-phenyl-5-(trifluoromethyl)-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135721624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).