3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid

C18H18F3N3O3 — CID 97210801

IUPAC3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCC[C@@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H18F3N3O3/c1-23-14(9-15(22-23)18(19,20)21)16(25)24-7-3-6-13(10-24)11-4-2-5-12(8-11)17(26)27/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyHYYUDHPUOZUZQB-CYBMUJFWSA-N
MW381.35 g/mol
LogP3.16
Rot. Bonds3

About 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid (PubChem CID 97210801) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
PubChem CID97210801
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
SMILESCn1nc(C(F)(F)F)cc1C(=O)N1CCC[C@@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C18H18F3N3O3/c1-23-14(9-15(22-23)18(19,20)21)16(25)24-7-3-6-13(10-24)11-4-2-5-12(8-11)17(26)27/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyHYYUDHPUOZUZQB-CYBMUJFWSA-N
XLogP3.16
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97189430
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72923298
3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 134707536
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 72889190
[(3S)-3-[(2-methylphenoxy)methyl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 51586958
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577
[3-(3-methylphenyl)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 70767661
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid (CID 97210801) is 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid is Cn1nc(C(F)(F)F)cc1C(=O)N1CCC[C@@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is HYYUDHPUOZUZQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-23-14(9-15(22-23)18(19,20)21)16(25)24-7-3-6-13(10-24)11-4-2-5-12(8-11)17(26)27/h2,4-5,8-9,13H,3,6-7,10H2,1H3,(H,26,27)/t13-/m1/s1.
What are the key properties of 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97210801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).