4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol

C20H21F3N6O — CID 135372888

IUPAC4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
SMILESOC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CCNCC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)14-5-7-15(8-6-14)25-17-4-2-1-3-16(17)18-26-28-29(27-18)13-19(30)9-11-24-12-10-19/h1-8,24-25,30H,9-13H2
InChIKeyUOASVKASVJSFEH-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.22
Rot. Bonds5

About 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol

4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol (PubChem CID 135372888) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
PubChem CID135372888
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol
SMILESOC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CCNCC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)14-5-7-15(8-6-14)25-17-4-2-1-3-16(17)18-26-28-29(27-18)13-19(30)9-11-24-12-10-19/h1-8,24-25,30H,9-13H2
InChIKeyUOASVKASVJSFEH-UHFFFAOYSA-N
XLogP3.22
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol?
The IUPAC name of 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol (CID 135372888) is 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol?
The canonical SMILES for 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol is OC1(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)CCNCC1.
What is the InChIKey of 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol?
The InChIKey is UOASVKASVJSFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)14-5-7-15(8-6-14)25-17-4-2-1-3-16(17)18-26-28-29(27-18)13-19(30)9-11-24-12-10-19/h1-8,24-25,30H,9-13H2.
What are the key properties of 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol?
4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol has a molecular weight of 418.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 135372888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).