4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid

C16H23F3N4O2 — CID 135305563

IUPAC4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(N2CCC(n3nccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H23F3N4O2/c17-16(18,19)14-3-7-20-23(14)13-5-9-21(10-6-13)12-2-1-8-22(11-4-12)15(24)25/h3,7,12-13H,1-2,4-6,8-11H2,(H,24,25)
InChIKeyCPHGMRWFINJCJT-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.07
Rot. Bonds2

About 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid

4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid (PubChem CID 135305563) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
PubChem CID135305563
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid
SMILESO=C(O)N1CCCC(N2CCC(n3nccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C16H23F3N4O2/c17-16(18,19)14-3-7-20-23(14)13-5-9-21(10-6-13)12-2-1-8-22(11-4-12)15(24)25/h3,7,12-13H,1-2,4-6,8-11H2,(H,24,25)
InChIKeyCPHGMRWFINJCJT-UHFFFAOYSA-N
XLogP3.07
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
The IUPAC name of 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid (CID 135305563) is 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
The canonical SMILES for 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid is O=C(O)N1CCCC(N2CCC(n3nccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
The InChIKey is CPHGMRWFINJCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c17-16(18,19)14-3-7-20-23(14)13-5-9-21(10-6-13)12-2-1-8-22(11-4-12)15(24)25/h3,7,12-13H,1-2,4-6,8-11H2,(H,24,25).
What are the key properties of 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid?
4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid has a molecular weight of 360.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylic acid is sourced from PubChem (CID 135305563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).