4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

C22H19F7N2O3 — CID 87628358

IUPAC4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C22H19F7N2O3/c1-30(19(32)13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)18-6-7-31(20(33)34)11-17(18)12-2-4-16(23)5-3-12/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,33,34)
InChIKeyBDRPJIGRXSNBGU-UHFFFAOYSA-N
MW492.39 g/mol
LogP5.47
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid

4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 87628358) has the molecular formula C22H19F7N2O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID87628358
Molecular FormulaC22H19F7N2O3
Molecular Weight492.39 g/mol
Exact Mass492.13
IUPAC Name4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)O)CC1c1ccc(F)cc1
InChIInChI=1S/C22H19F7N2O3/c1-30(19(32)13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)18-6-7-31(20(33)34)11-17(18)12-2-4-16(23)5-3-12/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,33,34)
InChIKeyBDRPJIGRXSNBGU-UHFFFAOYSA-N
XLogP5.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87628538
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-phenylpiperidin-1-yl]piperidine-1-carboxylic acid
CID 87627661
4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68932762
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
N-[3-(4-fluorophenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 87629375
4-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3-chloro-4-fluorophenyl)piperidin-1-yl]piperidine-1-carboxylic acid
CID 87627544
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
N-[(3R,4R)-1-(1-acetylpiperidine-4-carbonyl)-3-(3-fluoro-4-methylphenyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86631355
N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-(piperidine-4-carbonyl)piperidin-4-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 86631339
4-[(3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-3-(4-fluorophenyl)piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 123610484
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-4-yl]-1,3-dimethylurea
CID 86655691

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 87628358) is 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCN(C(=O)O)CC1c1ccc(F)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is BDRPJIGRXSNBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F7N2O3/c1-30(19(32)13-8-14(21(24,25)26)10-15(9-13)22(27,28)29)18-6-7-31(20(33)34)11-17(18)12-2-4-16(23)5-3-12/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,33,34).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid?
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 492.39 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87628358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).