ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate

C23H24F2N5O2+ — CID 6985742

IUPACethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@@H](c1ccc(F)cc1)[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F2N5O2/c1-2-32-21(31)15-30-23(26-27-28-30)22(18-5-9-20(25)10-6-18)29-13-11-17(12-14-29)16-3-7-19(24)8-4-16/h3-11,22H,2,12-15H2,1H3/p+1/t22-/m1/s1
InChIKeyXPNOTLWICLGZLJ-JOCHJYFZSA-O
MW440.47 g/mol
LogP1.98
Rot. Bonds7

About ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate

ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate (PubChem CID 6985742) has the molecular formula C23H24F2N5O2+ and a molecular weight of 440.47 g/mol. Its IUPAC name is ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate
PubChem CID6985742
Molecular FormulaC23H24F2N5O2+
Molecular Weight440.47 g/mol
Exact Mass440.19
IUPAC Nameethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nnnc1[C@@H](c1ccc(F)cc1)[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H23F2N5O2/c1-2-32-21(31)15-30-23(26-27-28-30)22(18-5-9-20(25)10-6-18)29-13-11-17(12-14-29)16-3-7-19(24)8-4-16/h3-11,22H,2,12-15H2,1H3/p+1/t22-/m1/s1
InChIKeyXPNOTLWICLGZLJ-JOCHJYFZSA-O
XLogP1.98
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate (CID 6985742) is ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate is CCOC(=O)Cn1nnnc1[C@@H](c1ccc(F)cc1)[NH+]1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate?
The InChIKey is XPNOTLWICLGZLJ-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H23F2N5O2/c1-2-32-21(31)15-30-23(26-27-28-30)22(18-5-9-20(25)10-6-18)29-13-11-17(12-14-29)16-3-7-19(24)8-4-16/h3-11,22H,2,12-15H2,1H3/p+1/t22-/m1/s1.
What are the key properties of ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate?
ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate has a molecular weight of 440.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(R)-(4-fluorophenyl)-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 6985742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).