ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C16H21F3N2O3 — CID 41440497

IUPACethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1C
InChIInChI=1S/C16H21F3N2O3/c1-4-24-15(23)12-9(2)13(20-10(12)3)14(22)21-7-5-6-11(8-21)16(17,18)19/h11,20H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyCLKQNJUMJKJQEB-NSHDSACASA-N
MW346.35 g/mol
LogP3.22
Rot. Bonds3

About ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 41440497) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID41440497
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nameethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1C
InChIInChI=1S/C16H21F3N2O3/c1-4-24-15(23)12-9(2)13(20-10(12)3)14(22)21-7-5-6-11(8-21)16(17,18)19/h11,20H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyCLKQNJUMJKJQEB-NSHDSACASA-N
XLogP3.22
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4-dimethyl-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 47061007
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 2,4-dimethyl-5-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 134051396
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
ethyl 5-[3-(dimethylamino)azetidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71905912
ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043466
methyl 2,4-dimethyl-5-[(3S)-3-(2-methylpropanoylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94805657

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 41440497) is ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(F)(F)F)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is CLKQNJUMJKJQEB-NSHDSACASA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-4-24-15(23)12-9(2)13(20-10(12)3)14(22)21-7-5-6-11(8-21)16(17,18)19/h11,20H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41440497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).