(2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid

C13H17F3N4O3 — CID 166303148

IUPAC(2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid
SMILESO=C(Cn1cnc(C(F)(F)F)n1)N[C@@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)12-17-7-20(19-12)6-9(21)18-10(11(22)23)8-4-2-1-3-5-8/h7-8,10H,1-6H2,(H,18,21)(H,22,23)/t10-/m1/s1
InChIKeyBNPHWYWCRLRZGS-SNVBAGLBSA-N
MW334.30 g/mol
LogP1.45
Rot. Bonds5

About (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid

(2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid (PubChem CID 166303148) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid
PubChem CID166303148
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name(2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid
SMILESO=C(Cn1cnc(C(F)(F)F)n1)N[C@@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C13H17F3N4O3/c14-13(15,16)12-17-7-20(19-12)6-9(21)18-10(11(22)23)8-4-2-1-3-5-8/h7-8,10H,1-6H2,(H,18,21)(H,22,23)/t10-/m1/s1
InChIKeyBNPHWYWCRLRZGS-SNVBAGLBSA-N
XLogP1.45
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid (CID 166303148) is (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid is O=C(Cn1cnc(C(F)(F)F)n1)N[C@@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid?
The InChIKey is BNPHWYWCRLRZGS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c14-13(15,16)12-17-7-20(19-12)6-9(21)18-10(11(22)23)8-4-2-1-3-5-8/h7-8,10H,1-6H2,(H,18,21)(H,22,23)/t10-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid?
(2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid has a molecular weight of 334.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 166303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).