2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid

C20H18F3N7O4 — CID 58539929

IUPAC2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCC(C(=O)c4ccccc4OC(F)(F)F)CC3)nc2)n1
InChIInChI=1S/C20H18F3N7O4/c21-20(22,23)34-15-4-2-1-3-14(15)17(33)12-5-7-29(8-6-12)19-24-9-13(10-25-19)18-26-28-30(27-18)11-16(31)32/h1-4,9-10,12H,5-8,11H2,(H,31,32)
InChIKeyFQQRGZVGQQVCIU-UHFFFAOYSA-N
MW477.40 g/mol
LogP2.21
Rot. Bonds7

About 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid

2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid (PubChem CID 58539929) has the molecular formula C20H18F3N7O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid
PubChem CID58539929
Molecular FormulaC20H18F3N7O4
Molecular Weight477.40 g/mol
Exact Mass477.14
IUPAC Name2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2cnc(N3CCC(C(=O)c4ccccc4OC(F)(F)F)CC3)nc2)n1
InChIInChI=1S/C20H18F3N7O4/c21-20(22,23)34-15-4-2-1-3-14(15)17(33)12-5-7-29(8-6-12)19-24-9-13(10-25-19)18-26-28-30(27-18)11-16(31)32/h1-4,9-10,12H,5-8,11H2,(H,31,32)
InChIKeyFQQRGZVGQQVCIU-UHFFFAOYSA-N
XLogP2.21
TPSA136.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[5-[2-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3-thiazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539886
2-[5-[3-[4-(5-fluoro-2-methylbenzoyl)piperidin-1-yl]-1,2-oxazol-5-yl]tetrazol-2-yl]acetic acid
CID 58539741
2-(5-phenyltetrazol-2-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 51284749
8-oxabicyclo[3.2.1]octan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949290
2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949292
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 171949302
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethoxy)phenyl]methanone
CID 171949300
2-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]pyrimidine
CID 174787817
3-[3-[4-[2-(trifluoromethoxy)phenyl]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 141466575
2-cyclopentyl-1-[2-(trifluoromethoxy)phenyl]ethanone
CID 114970289
2-[5-[4-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]piperidin-1-yl]tetrazol-2-yl]acetic acid
CID 156541426

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid (CID 58539929) is 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid is O=C(O)Cn1nnc(-c2cnc(N3CCC(C(=O)c4ccccc4OC(F)(F)F)CC3)nc2)n1.
What is the InChIKey of 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid?
The InChIKey is FQQRGZVGQQVCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O4/c21-20(22,23)34-15-4-2-1-3-14(15)17(33)12-5-7-29(8-6-12)19-24-9-13(10-25-19)18-26-28-30(27-18)11-16(31)32/h1-4,9-10,12H,5-8,11H2,(H,31,32).
What are the key properties of 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid?
2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid has a molecular weight of 477.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-[2-(trifluoromethoxy)benzoyl]piperidin-1-yl]pyrimidin-5-yl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 58539929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).