4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid

C20H17BrClF3N2O3 — CID 68930149

IUPAC4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1c1ccc(Cl)cc1)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17BrClF3N2O3/c21-14-8-12(7-13(9-14)20(23,24)25)18(28)26-17-5-6-27(19(29)30)10-16(17)11-1-3-15(22)4-2-11/h1-4,7-9,16-17H,5-6,10H2,(H,26,28)(H,29,30)
InChIKeyVNEKXXUGQKCZSP-UHFFFAOYSA-N
MW505.72 g/mol
LogP5.39
Rot. Bonds3

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

4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid (PubChem CID 68930149) has the molecular formula C20H17BrClF3N2O3 and a molecular weight of 505.72 g/mol. Its IUPAC name is 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid
PubChem CID68930149
Molecular FormulaC20H17BrClF3N2O3
Molecular Weight505.72 g/mol
Exact Mass504.01
IUPAC Name4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1c1ccc(Cl)cc1)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17BrClF3N2O3/c21-14-8-12(7-13(9-14)20(23,24)25)18(28)26-17-5-6-27(19(29)30)10-16(17)11-1-3-15(22)4-2-11/h1-4,7-9,16-17H,5-6,10H2,(H,26,28)(H,29,30)
InChIKeyVNEKXXUGQKCZSP-UHFFFAOYSA-N
XLogP5.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.72
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorobenzoyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 16292925
N-[(E)-(R)-1-(4-Chloro-benzyl)-3-(2-piperidin-1-yl-ethylcarbamoyl)-allyl]-N-methyl-3,5-bis-trifluoromethyl-benzamide
CID 44402934
N-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(4-chlorophenyl)methyl]piperidin-4-yl]butanamide
CID 21220195
N-[(4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804522
N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 118723018
4-chloro-N-[1-[[3-(3,4-difluorophenyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 134803209
1-[3,5-bis(trifluoromethyl)benzoyl]-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 177657307
3-bromo-N-[1-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methylcarbamoyl]-2-methyl-propyl]benzamide
CID 508776
3-bromo-N-[2-[[1-[(4-chlorophenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]-4-fluoro-benzamide
CID 508823
1-(4-chlorobenzoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 16262226
5-bromo-2-chloro-N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)benzamide
CID 49693359
3-(4-chlorophenyl)-N-[(3,5-dibromophenyl)methyl]-3-(4-fluoropiperidin-4-yl)-N-methylpropanamide
CID 11757196

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid (CID 68930149) is 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)CC1c1ccc(Cl)cc1)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid?
The InChIKey is VNEKXXUGQKCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClF3N2O3/c21-14-8-12(7-13(9-14)20(23,24)25)18(28)26-17-5-6-27(19(29)30)10-16(17)11-1-3-15(22)4-2-11/h1-4,7-9,16-17H,5-6,10H2,(H,26,28)(H,29,30).
What are the key properties of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid?
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid has a molecular weight of 505.72 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-chlorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68930149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).