2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid

C15H17F3N4O2 — CID 118499781

IUPAC2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C15H17F3N4O2/c1-2-3-11(14(23)24)12(13-19-21-22-20-13)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H,23,24)(H,19,20,21,22)/t11?,12-/m0/s1
InChIKeyGNTUCKOMUGIBQQ-KIYNQFGBSA-N
MW342.32 g/mol
LogP3.05
Rot. Bonds7

About 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid

2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid (PubChem CID 118499781) has the molecular formula C15H17F3N4O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
PubChem CID118499781
Molecular FormulaC15H17F3N4O2
Molecular Weight342.32 g/mol
Exact Mass342.13
IUPAC Name2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
SMILESCCCC(C(=O)O)[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C15H17F3N4O2/c1-2-3-11(14(23)24)12(13-19-21-22-20-13)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H,23,24)(H,19,20,21,22)/t11?,12-/m0/s1
InChIKeyGNTUCKOMUGIBQQ-KIYNQFGBSA-N
XLogP3.05
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499780
(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499875
2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499876
3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499881
(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499913
(2R)-3,3-dimethyl-2-[(1S)-2-(4-pyrrolidin-1-ium-3-ylphenyl)-1-(2H-tetrazol-5-yl)ethyl]butanoic acid;2,2,2-trifluoroacetate
CID 118499941
(2S)-2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499949
2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499950
(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118505962
(2S,3S)-2-(2-fluoroethyl)-4-phenyl-3-(2H-tetrazol-5-yl)pentanoic acid
CID 118505966
(2S,3S)-4-(3-fluoro-4-pyrrolidin-3-ylphenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoic acid
CID 118506024
(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506048

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The IUPAC name of 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid (CID 118499781) is 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid.
What is the SMILES notation for 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The canonical SMILES for 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid is CCCC(C(=O)O)[C@H](Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
The InChIKey is GNTUCKOMUGIBQQ-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H17F3N4O2/c1-2-3-11(14(23)24)12(13-19-21-22-20-13)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11-12H,2-3,8H2,1H3,(H,23,24)(H,19,20,21,22)/t11?,12-/m0/s1.
What are the key properties of 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid?
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid has a molecular weight of 342.32 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid is sourced from PubChem (CID 118499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).