4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid

C22H22BrF3N2O4 — CID 68932762

IUPAC4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CCC2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22BrF3N2O4/c1-27(20(29)14-9-15(22(24,25)26)11-16(23)10-14)19-7-8-28(21(30)31)12-18(19)13-3-5-17(32-2)6-4-13/h3-6,9-11,18-19H,7-8,12H2,1-2H3,(H,30,31)
InChIKeyODHGVBAJZNERKI-UHFFFAOYSA-N
MW515.33 g/mol
LogP5.08
Rot. Bonds4

About 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid

4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid (PubChem CID 68932762) has the molecular formula C22H22BrF3N2O4 and a molecular weight of 515.33 g/mol. Its IUPAC name is 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
PubChem CID68932762
Molecular FormulaC22H22BrF3N2O4
Molecular Weight515.33 g/mol
Exact Mass514.07
IUPAC Name4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CCC2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H22BrF3N2O4/c1-27(20(29)14-9-15(22(24,25)26)11-16(23)10-14)19-7-8-28(21(30)31)12-18(19)13-3-5-17(32-2)6-4-13/h3-6,9-11,18-19H,7-8,12H2,1-2H3,(H,30,31)
InChIKeyODHGVBAJZNERKI-UHFFFAOYSA-N
XLogP5.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68938402
N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937476
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937477
(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68934439
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
CID 87627661
N-[1-(1-acetylpiperidin-4-yl)-3-(3,4-dichlorophenyl)piperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 87627369
3-bromo-N-[(3R,4R)-3-(4-bromophenyl)piperidin-4-yl]-N-methyl-5-(trifluoromethyl)benzamide;hydrochloride
CID 87628270
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-methylthiophen-2-yl)piperidine-1-carboxylic acid
CID 87628114
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(4-chlorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631371

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid (CID 68932762) is 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid is COc1ccc(C2CN(C(=O)O)CCC2N(C)C(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The InChIKey is ODHGVBAJZNERKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF3N2O4/c1-27(20(29)14-9-15(22(24,25)26)11-16(23)10-14)19-7-8-28(21(30)31)12-18(19)13-3-5-17(32-2)6-4-13/h3-6,9-11,18-19H,7-8,12H2,1-2H3,(H,30,31).
What are the key properties of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid has a molecular weight of 515.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68932762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).