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

C26H23F3N6O3 — CID 71611740

IUPAC2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)cn3)cn2)CC1
InChIInChI=1S/C26H23F3N6O3/c27-26(28,29)19-6-3-16(4-7-19)23-33-24(35-34-23)17-5-10-21(30-12-17)18-13-31-25(32-14-18)38-20-8-1-15(2-9-20)11-22(36)37/h3-7,10,12-15,20H,1-2,8-9,11H2,(H,36,37)(H,33,34,35)
InChIKeyOXRWTIPBBHLGPV-UHFFFAOYSA-N
MW524.50 g/mol
LogP5.42
Rot. Bonds7

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

2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (PubChem CID 71611740) has the molecular formula C26H23F3N6O3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
PubChem CID71611740
Molecular FormulaC26H23F3N6O3
Molecular Weight524.50 g/mol
Exact Mass524.18
IUPAC Name2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)cn3)cn2)CC1
InChIInChI=1S/C26H23F3N6O3/c27-26(28,29)19-6-3-16(4-7-19)23-33-24(35-34-23)17-5-10-21(30-12-17)18-13-31-25(32-14-18)38-20-8-1-15(2-9-20)11-22(36)37/h3-7,10,12-15,20H,1-2,8-9,11H2,(H,36,37)(H,33,34,35)
InChIKeyOXRWTIPBBHLGPV-UHFFFAOYSA-N
XLogP5.42
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid (CID 71611740) is 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(Oc2ncc(-c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)cn3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
The InChIKey is OXRWTIPBBHLGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3/c27-26(28,29)19-6-3-16(4-7-19)23-33-24(35-34-23)17-5-10-21(30-12-17)18-13-31-25(32-14-18)38-20-8-1-15(2-9-20)11-22(36)37/h3-7,10,12-15,20H,1-2,8-9,11H2,(H,36,37)(H,33,34,35).
What are the key properties of 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid?
2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid has a molecular weight of 524.50 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]pyrimidin-2-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71611740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).