3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

C21H21F3N6O — CID 92615273

IUPAC3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cnnn1)N1CCC[C@@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)17-4-1-3-15(12-17)11-16-6-7-18(25-13-16)19-5-2-9-30(19)20(31)8-10-29-14-26-27-28-29/h1,3-4,6-7,12-14,19H,2,5,8-11H2/t19-/m1/s1
InChIKeyWRVGCOCIYQGCCT-LJQANCHMSA-N
MW430.43 g/mol
LogP3.43
Rot. Bonds6

About 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one

3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92615273) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
PubChem CID92615273
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cnnn1)N1CCC[C@@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)17-4-1-3-15(12-17)11-16-6-7-18(25-13-16)19-5-2-9-30(19)20(31)8-10-29-14-26-27-28-29/h1,3-4,6-7,12-14,19H,2,5,8-11H2/t19-/m1/s1
InChIKeyWRVGCOCIYQGCCT-LJQANCHMSA-N
XLogP3.43
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one (CID 92615273) is 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is O=C(CCn1cnnn1)N1CCC[C@@H]1c1ccc(Cc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WRVGCOCIYQGCCT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-21(23,24)17-4-1-3-15(12-17)11-16-6-7-18(25-13-16)19-5-2-9-30(19)20(31)8-10-29-14-26-27-28-29/h1,3-4,6-7,12-14,19H,2,5,8-11H2/t19-/m1/s1.
What are the key properties of 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one?
3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 430.43 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tetrazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).