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

C27H30F3N5O3 — CID 71610912

IUPAC2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)cn3)CC2)CC1
InChIInChI=1S/C27H30F3N5O3/c28-27(29,30)20-6-3-18(4-7-20)25-32-26(34-33-25)19-5-10-23(31-16-19)35-13-11-22(12-14-35)38-21-8-1-17(2-9-21)15-24(36)37/h3-7,10,16-17,21-22H,1-2,8-9,11-15H2,(H,36,37)(H,32,33,34)
InChIKeyTVVROCUDMZNVIO-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.57
Rot. Bonds7

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

2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (PubChem CID 71610912) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
PubChem CID71610912
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)cn3)CC2)CC1
InChIInChI=1S/C27H30F3N5O3/c28-27(29,30)20-6-3-18(4-7-20)25-32-26(34-33-25)19-5-10-23(31-16-19)35-13-11-22(12-14-35)38-21-8-1-17(2-9-21)15-24(36)37/h3-7,10,16-17,21-22H,1-2,8-9,11-15H2,(H,36,37)(H,32,33,34)
InChIKeyTVVROCUDMZNVIO-UHFFFAOYSA-N
XLogP5.57
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid (CID 71610912) is 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is O=C(O)CC1CCC(OC2CCN(c3ccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
The InChIKey is TVVROCUDMZNVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c28-27(29,30)20-6-3-18(4-7-20)25-32-26(34-33-25)19-5-10-23(31-16-19)35-13-11-22(12-14-35)38-21-8-1-17(2-9-21)15-24(36)37/h3-7,10,16-17,21-22H,1-2,8-9,11-15H2,(H,36,37)(H,32,33,34).
What are the key properties of 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid?
2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid has a molecular weight of 529.56 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[5-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 71610912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).