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

C20H20F3N3O3 — CID 68726954

IUPAC4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)16-5-6-17(24-12-16)26-9-7-13(8-10-26)11-25-18(27)14-1-3-15(4-2-14)19(28)29/h1-6,12-13H,7-11H2,(H,25,27)(H,28,29)
InChIKeyLKOLHMUMCFDDNN-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.44
Rot. Bonds5

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

4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid (PubChem CID 68726954) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
PubChem CID68726954
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)NCC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)16-5-6-17(24-12-16)26-9-7-13(8-10-26)11-25-18(27)14-1-3-15(4-2-14)19(28)29/h1-6,12-13H,7-11H2,(H,25,27)(H,28,29)
InChIKeyLKOLHMUMCFDDNN-UHFFFAOYSA-N
XLogP3.44
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid with MolForge

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Related Compounds

2-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
2-(2-Mercaptomethyl-3-phenyl-propionamido)-isonicotinic acid
CID 10448460
4-{[4-(2-Pyridinyl)-1-piperazinyl]carbonyl}benzyl 2,2,2-trifluoroethyl ether
CID 1091772
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 16047262
N-benzyl-6-[3-[[4-(hydroxymethyl)benzoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748318
5-[6-(Ethylcarbamoylamino)-4-pyridin-3-yl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208362
6'-(3-Ethylureido)-[3,3'-bipyridine]-5-carboxylic acid
CID 59208477
5-[6-(Ethylcarbamoylamino)-4-phenyl-3-pyridinyl]pyridine-3-carboxylic acid
CID 59208494
4-[6-(Ethylcarbamoylamino)-3-pyridinyl]benzoic acid
CID 59208509
4-[5-Amino-6-[6-(trifluoromethyl)pyridin-3-yl]pyrazin-2-yl]benzoic acid
CID 124191958
2-[2-[(1S,2S)-2-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055290
4-(hydroxymethyl)-3-(2-morpholinopyridin-4-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 86298091

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid (CID 68726954) is 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)NCC2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
The InChIKey is LKOLHMUMCFDDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)16-5-6-17(24-12-16)26-9-7-13(8-10-26)11-25-18(27)14-1-3-15(4-2-14)19(28)29/h1-6,12-13H,7-11H2,(H,25,27)(H,28,29).
What are the key properties of 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid?
4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid has a molecular weight of 407.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 68726954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).