3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid

C16H18BrF3N2O3 — CID 170551189

IUPAC3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
SMILESCN(C(=O)C1CCCN(C(=O)O)C1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H18BrF3N2O3/c1-21(14(23)11-3-2-8-22(9-11)15(24)25)13(16(18,19)20)10-4-6-12(17)7-5-10/h4-7,11,13H,2-3,8-9H2,1H3,(H,24,25)/t11?,13-/m0/s1
InChIKeyMYOKTVZZCUMNJX-YUZLPWPTSA-N
MW423.23 g/mol
LogP3.90
Rot. Bonds3

About 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid

3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid (PubChem CID 170551189) has the molecular formula C16H18BrF3N2O3 and a molecular weight of 423.23 g/mol. Its IUPAC name is 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
PubChem CID170551189
Molecular FormulaC16H18BrF3N2O3
Molecular Weight423.23 g/mol
Exact Mass422.05
IUPAC Name3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid
SMILESCN(C(=O)C1CCCN(C(=O)O)C1)[C@@H](c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H18BrF3N2O3/c1-21(14(23)11-3-2-8-22(9-11)15(24)25)13(16(18,19)20)10-4-6-12(17)7-5-10/h4-7,11,13H,2-3,8-9H2,1H3,(H,24,25)/t11?,13-/m0/s1
InChIKeyMYOKTVZZCUMNJX-YUZLPWPTSA-N
XLogP3.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylthian-1-ium-4-carboxamide
CID 176658829
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-1-imino-N-methyl-1-oxothiane-4-carboxamide
CID 169088297
(3S)-1-[2-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514149
N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylcyclohexane-1-carboxamide
CID 163260581
N-[1-(4-bromophenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 163259808
2-[(1-acetylpiperidine-3-carbonyl)-methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 167745295
N-[1-(4-bromophenyl)-2-deuterioethyl]-N-methylcyclopropanecarboxamide
CID 175947885
3-N,3-N-dimethyl-1-N-[4-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 56823749
1-acetyl-N-[(1S)-1-[4-[[2-chloro-7-[(1S)-1-methoxyethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]amino]phenyl]-2,2,2-trifluoroethyl]-N-methylpiperidine-3-carboxamide
CID 163259893
(3S)-1-[3-acetamido-3-(4-bromophenyl)propanoyl]piperidine-3-carboxylic acid
CID 120514247
N-methyl-1,1-dioxo-N-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]thiane-4-carboxamide
CID 167302642
N-(4-bromophenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344301

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid (CID 170551189) is 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid is CN(C(=O)C1CCCN(C(=O)O)C1)[C@@H](c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid?
The InChIKey is MYOKTVZZCUMNJX-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H18BrF3N2O3/c1-21(14(23)11-3-2-8-22(9-11)15(24)25)13(16(18,19)20)10-4-6-12(17)7-5-10/h4-7,11,13H,2-3,8-9H2,1H3,(H,24,25)/t11?,13-/m0/s1.
What are the key properties of 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid?
3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid has a molecular weight of 423.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-methylcarbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170551189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).