(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

C16H16F6N4O2 — CID 118506048

IUPAC(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C16H16F6N4O2/c1-2-3-11(14(27)28)12(13-23-25-26-24-13)6-8-4-9(15(17,18)19)7-10(5-8)16(20,21)22/h4-5,7,11-12H,2-3,6H2,1H3,(H,27,28)(H,23,24,25,26)/t11-,12-/m0/s1
InChIKeyLGJKTOJYWIYMGT-RYUDHWBXSA-N
MW410.32 g/mol
LogP4.06
Rot. Bonds7

About (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid

(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (PubChem CID 118506048) has the molecular formula C16H16F6N4O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
PubChem CID118506048
Molecular FormulaC16H16F6N4O2
Molecular Weight410.32 g/mol
Exact Mass410.12
IUPAC Name(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
SMILESCCC[C@H](C(=O)O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C16H16F6N4O2/c1-2-3-11(14(27)28)12(13-23-25-26-24-13)6-8-4-9(15(17,18)19)7-10(5-8)16(20,21)22/h4-5,7,11-12H,2-3,6H2,1H3,(H,27,28)(H,23,24,25,26)/t11-,12-/m0/s1
InChIKeyLGJKTOJYWIYMGT-RYUDHWBXSA-N
XLogP4.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid (CID 118506048) is (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is CCC[C@H](C(=O)O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
The InChIKey is LGJKTOJYWIYMGT-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H16F6N4O2/c1-2-3-11(14(27)28)12(13-23-25-26-24-13)6-8-4-9(15(17,18)19)7-10(5-8)16(20,21)22/h4-5,7,11-12H,2-3,6H2,1H3,(H,27,28)(H,23,24,25,26)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid?
(2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid has a molecular weight of 410.32 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-[3,5-bis(trifluoromethyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid is sourced from PubChem (CID 118506048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).