3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid

C19H18F3N3O3 — CID 120549268

IUPAC3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-5-16(23-11-14)25-8-6-15(7-9-25)24-17(26)12-2-1-3-13(10-12)18(27)28/h1-5,10-11,15H,6-9H2,(H,24,26)(H,27,28)
InChIKeyISAQGRHIPOXGLC-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.20
Rot. Bonds4

About 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid

3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid (PubChem CID 120549268) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
PubChem CID120549268
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-5-16(23-11-14)25-8-6-15(7-9-25)24-17(26)12-2-1-3-13(10-12)18(27)28/h1-5,10-11,15H,6-9H2,(H,24,26)(H,27,28)
InChIKeyISAQGRHIPOXGLC-UHFFFAOYSA-N
XLogP3.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
2,3-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]quinoxaline-6-carboxamide
CID 55708584
4-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142833
6-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyridine-2-carboxamide
CID 46465991
3-methoxy-4-phenylmethoxy-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55708637
4-methyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]benzamide
CID 121142844
2-chloro-4,5-difluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 55708556
4,5-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiophene-2-carboxamide
CID 46485755
2-bromo-5-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46466116
5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 55708564
N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 55705190
5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 124892505

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid (CID 120549268) is 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid is O=C(O)c1cccc(C(=O)NC2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid?
The InChIKey is ISAQGRHIPOXGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)14-4-5-16(23-11-14)25-8-6-15(7-9-25)24-17(26)12-2-1-3-13(10-12)18(27)28/h1-5,10-11,15H,6-9H2,(H,24,26)(H,27,28).
What are the key properties of 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid?
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid has a molecular weight of 393.37 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 120549268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).