2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C22H21F3N4O2 — CID 118020664

IUPAC2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cn3)cc2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)21-27-20(28-29-21)17-9-10-18(26-12-17)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-19(30)31/h5-10,12-14H,1-4,11H2,(H,30,31)(H,27,28,29)
InChIKeyZIMCSVUEUZWPAC-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.30
Rot. Bonds5

About 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 118020664) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID118020664
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cn3)cc2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)21-27-20(28-29-21)17-9-10-18(26-12-17)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-19(30)31/h5-10,12-14H,1-4,11H2,(H,30,31)(H,27,28,29)
InChIKeyZIMCSVUEUZWPAC-UHFFFAOYSA-N
XLogP5.30
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 118020664) is 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(-c4n[nH]c(C(F)(F)F)n4)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is ZIMCSVUEUZWPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)21-27-20(28-29-21)17-9-10-18(26-12-17)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-19(30)31/h5-10,12-14H,1-4,11H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 430.43 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118020664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).