2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid

C18H17F3N4O3 — CID 2796115

IUPAC2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)14-5-8-22-17(24-14)25-9-6-11(7-10-25)23-15(26)12-3-1-2-4-13(12)16(27)28/h1-5,8,11H,6-7,9-10H2,(H,23,26)(H,27,28)
InChIKeyYRARFYQVPMELPW-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.59
Rot. Bonds4

About 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid

2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid (PubChem CID 2796115) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid
PubChem CID2796115
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)14-5-8-22-17(24-14)25-9-6-11(7-10-25)23-15(26)12-3-1-2-4-13(12)16(27)28/h1-5,8,11H,6-7,9-10H2,(H,23,26)(H,27,28)
InChIKeyYRARFYQVPMELPW-UHFFFAOYSA-N
XLogP2.59
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11319072
N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57391768
2-[2-[(1S,2S)-2-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055290
3-[(Pyrimidin-2-yl)amino]benzoic acid
CID 16228585
4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid
CID 10402880
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-[(2-Amino-4-pyridinyl)amino]-4-pyrimidinyl]benzoic acid
CID 44453858
4-[2-[[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]amino]pyrimidin-4-yl]benzoic acid
CID 44453953
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
2-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}benzoic acid
CID 2815240
3-[[4-(3-Pyridinyl)-2-pyrimidinyl]amino]benzoic acid
CID 10039959

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid (CID 2796115) is 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid?
The InChIKey is YRARFYQVPMELPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)14-5-8-22-17(24-14)25-9-6-11(7-10-25)23-15(26)12-3-1-2-4-13(12)16(27)28/h1-5,8,11H,6-7,9-10H2,(H,23,26)(H,27,28).
What are the key properties of 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid?
2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid has a molecular weight of 394.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 2796115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).