ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate

C21H22F3N3O3 — CID 9228267

IUPACethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C21H22F3N3O3/c1-2-30-20(29)15-4-3-5-17(12-15)26-19(28)14-8-10-27(11-9-14)18-7-6-16(13-25-18)21(22,23)24/h3-7,12-14H,2,8-11H2,1H3,(H,26,28)
InChIKeyTZNGPJWOYVTLPJ-UHFFFAOYSA-N
MW421.42 g/mol
LogP4.13
Rot. Bonds5

About ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate

ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 9228267) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID9228267
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Nameethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C21H22F3N3O3/c1-2-30-20(29)15-4-3-5-17(12-15)26-19(28)14-8-10-27(11-9-14)18-7-6-16(13-25-18)21(22,23)24/h3-7,12-14H,2,8-11H2,1H3,(H,26,28)
InChIKeyTZNGPJWOYVTLPJ-UHFFFAOYSA-N
XLogP4.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl N-[3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]carbamate
CID 26287782
N-(3-acetylphenyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide
CID 9209608
1-(6-methoxypyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 71702503
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 26313473
N-[2-(methylcarbamoyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 43040213
N-[3-(hydroxymethyl)phenyl]-1-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 110910842
N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 17424947
N-(5-methylhexan-2-yl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 43031278
N-[3-(dimethylamino)-3-oxopropyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 155945603
(2R)-N-(3-acetylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 9288536
ethyl 6-[4-[(4-tert-butylphenyl)carbamoyl]piperidin-1-yl]-5-chloropyridine-3-carboxylate
CID 24751145
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate (CID 9228267) is ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is TZNGPJWOYVTLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-2-30-20(29)15-4-3-5-17(12-15)26-19(28)14-8-10-27(11-9-14)18-7-6-16(13-25-18)21(22,23)24/h3-7,12-14H,2,8-11H2,1H3,(H,26,28).
What are the key properties of ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate?
ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 421.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 9228267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).