4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid

C16H17F3N2O4 — CID 110669217

IUPAC4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H17F3N2O4/c1-9-2-3-11(14(23)24)8-12(9)20-13(22)10-4-6-21(7-5-10)15(25)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H,20,22)(H,23,24)
InChIKeyNEXSSKYGUFWINN-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.43
Rot. Bonds3

About 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid

4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid (PubChem CID 110669217) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid
PubChem CID110669217
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H17F3N2O4/c1-9-2-3-11(14(23)24)8-12(9)20-13(22)10-4-6-21(7-5-10)15(25)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H,20,22)(H,23,24)
InChIKeyNEXSSKYGUFWINN-UHFFFAOYSA-N
XLogP2.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-5-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110361733
N-(3-chloro-4-methylphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344122
N-(5-chloro-2-methylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224385
1-(2,2-dimethylpropanoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 51297121
N-(5-fluoro-2-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110776584
1-(2,2-dimethylpropanoyl)-N-(2-methylphenyl)piperidine-4-carboxamide
CID 17224372
methyl 3-[[1-(furan-3-carbonyl)piperidine-4-carbonyl]amino]-4-methylbenzoate
CID 35676238
N-(5-amino-2-methylphenyl)-1-benzoylpiperidine-4-carboxamide
CID 120568951
tert-butyl 4-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 17421893
3-[[(1S,2R)-2-carboxycyclohexanecarbonyl]amino]-4-methylbenzoic acid
CID 874638
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
3-[(2,2-dimethylcyclopropanecarbonyl)amino]-4-methylbenzoic acid
CID 106703341

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid (CID 110669217) is 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid?
The InChIKey is NEXSSKYGUFWINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-9-2-3-11(14(23)24)8-12(9)20-13(22)10-4-6-21(7-5-10)15(25)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid?
4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid has a molecular weight of 358.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 110669217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).