5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole

C18H15F4N5O — CID 72736520

IUPAC5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole
SMILESFc1ccc(O[C@H]2CCN(c3ccc(C(F)(F)F)cc3-c3nn[nH]n3)C2)cc1
InChIInChI=1S/C18H15F4N5O/c19-12-2-4-13(5-3-12)28-14-7-8-27(10-14)16-6-1-11(18(20,21)22)9-15(16)17-23-25-26-24-17/h1-6,9,14H,7-8,10H2,(H,23,24,25,26)/t14-/m0/s1
InChIKeyOZOLYNAPOLFWJZ-AWEZNQCLSA-N
MW393.34 g/mol
LogP3.68
Rot. Bonds4

About 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole

5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole (PubChem CID 72736520) has the molecular formula C18H15F4N5O and a molecular weight of 393.34 g/mol. Its IUPAC name is 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole
PubChem CID72736520
Molecular FormulaC18H15F4N5O
Molecular Weight393.34 g/mol
Exact Mass393.12
IUPAC Name5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole
SMILESFc1ccc(O[C@H]2CCN(c3ccc(C(F)(F)F)cc3-c3nn[nH]n3)C2)cc1
InChIInChI=1S/C18H15F4N5O/c19-12-2-4-13(5-3-12)28-14-7-8-27(10-14)16-6-1-11(18(20,21)22)9-15(16)17-23-25-26-24-17/h1-6,9,14H,7-8,10H2,(H,23,24,25,26)/t14-/m0/s1
InChIKeyOZOLYNAPOLFWJZ-AWEZNQCLSA-N
XLogP3.68
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
[5-phenyl-2-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]phenyl]methanol
CID 166004205
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042
lithium;5-chloro-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]pyridine-3-carboxylic acid;hydride
CID 173378749
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 156814447
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133316055
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
[6-(2-methoxyphenyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]methanol
CID 166683249
2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466093
5-(aminomethyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166683158
N-methyl-5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]aniline
CID 175337456

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole (CID 72736520) is 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole is Fc1ccc(O[C@H]2CCN(c3ccc(C(F)(F)F)cc3-c3nn[nH]n3)C2)cc1.
What is the InChIKey of 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole?
The InChIKey is OZOLYNAPOLFWJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15F4N5O/c19-12-2-4-13(5-3-12)28-14-7-8-27(10-14)16-6-1-11(18(20,21)22)9-15(16)17-23-25-26-24-17/h1-6,9,14H,7-8,10H2,(H,23,24,25,26)/t14-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole?
5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole has a molecular weight of 393.34 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-(4-fluorophenoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2H-tetrazole is sourced from PubChem (CID 72736520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).