(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol

C14H15F4N5O — CID 129351040

IUPAC(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2ccc(F)cc2)N(Cc2nnnn2CC(F)(F)F)C1
InChIInChI=1S/C14H15F4N5O/c15-10-3-1-9(2-4-10)12-5-11(24)6-22(12)7-13-19-20-21-23(13)8-14(16,17)18/h1-4,11-12,24H,5-8H2/t11-,12+/m0/s1
InChIKeyVKAQNAAXKVAPSC-NWDGAFQWSA-N
MW345.30 g/mol
LogP1.68
Rot. Bonds4

About (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol

(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 129351040) has the molecular formula C14H15F4N5O and a molecular weight of 345.30 g/mol. Its IUPAC name is (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID129351040
Molecular FormulaC14H15F4N5O
Molecular Weight345.30 g/mol
Exact Mass345.12
IUPAC Name(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2ccc(F)cc2)N(Cc2nnnn2CC(F)(F)F)C1
InChIInChI=1S/C14H15F4N5O/c15-10-3-1-9(2-4-10)12-5-11(24)6-22(12)7-13-19-20-21-23(13)8-14(16,17)18/h1-4,11-12,24H,5-8H2/t11-,12+/m0/s1
InChIKeyVKAQNAAXKVAPSC-NWDGAFQWSA-N
XLogP1.68
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol (CID 129351040) is (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol is O[C@H]1C[C@H](c2ccc(F)cc2)N(Cc2nnnn2CC(F)(F)F)C1.
What is the InChIKey of (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is VKAQNAAXKVAPSC-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H15F4N5O/c15-10-3-1-9(2-4-10)12-5-11(24)6-22(12)7-13-19-20-21-23(13)8-14(16,17)18/h1-4,11-12,24H,5-8H2/t11-,12+/m0/s1.
What are the key properties of (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol?
(3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 345.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(4-fluorophenyl)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129351040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).