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

C21H20BrF3N2O4 — CID 68938402

IUPAC4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CCC2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20BrF3N2O4/c1-31-16-4-2-12(3-5-16)17-11-27(20(29)30)7-6-18(17)26-19(28)13-8-14(21(23,24)25)10-15(22)9-13/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,26,28)(H,29,30)
InChIKeyXNZFVZOZMRQWOG-UHFFFAOYSA-N
MW501.30 g/mol
LogP4.74
Rot. Bonds4

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

4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid (PubChem CID 68938402) has the molecular formula C21H20BrF3N2O4 and a molecular weight of 501.30 g/mol. Its IUPAC name is 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
PubChem CID68938402
Molecular FormulaC21H20BrF3N2O4
Molecular Weight501.30 g/mol
Exact Mass500.06
IUPAC Name4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
SMILESCOc1ccc(C2CN(C(=O)O)CCC2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H20BrF3N2O4/c1-31-16-4-2-12(3-5-16)17-11-27(20(29)30)7-6-18(17)26-19(28)13-8-14(21(23,24)25)10-15(22)9-13/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,26,28)(H,29,30)
InChIKeyXNZFVZOZMRQWOG-UHFFFAOYSA-N
XLogP4.74
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.30
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid
CID 68932762
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-fluoro-3-methylphenyl)piperidine-1-carboxylic acid
CID 87626821
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
(3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(3-chloro-4-methylphenyl)piperidine-1-carboxylic acid
CID 87626763
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
(3S,4R)-3-phenyl-4-[[3-(trifluoromethyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 134278304
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 87628358
N-[1-(1-acetylpiperidine-4-carbonyl)-3-phenylpiperidin-4-yl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide
CID 68937476

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid (CID 68938402) is 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid is COc1ccc(C2CN(C(=O)O)CCC2NC(=O)c2cc(Br)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
The InChIKey is XNZFVZOZMRQWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N2O4/c1-31-16-4-2-12(3-5-16)17-11-27(20(29)30)7-6-18(17)26-19(28)13-8-14(21(23,24)25)10-15(22)9-13/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid?
4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid has a molecular weight of 501.30 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-methoxyphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68938402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).