[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate

C14H15Cl2F3N2O3 — CID 94874119

IUPAC[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
SMILESCn1c(C(=O)OCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2F3N2O3/c1-20-10(5-9(15)12(20)16)13(23)24-7-11(22)21-4-2-3-8(6-21)14(17,18)19/h5,8H,2-4,6-7H2,1H3/t8-/m0/s1
InChIKeyQQYJSHAOHJXXDJ-QMMMGPOBSA-N
MW387.19 g/mol
LogP3.29
Rot. Bonds3

About [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate

[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate (PubChem CID 94874119) has the molecular formula C14H15Cl2F3N2O3 and a molecular weight of 387.19 g/mol. Its IUPAC name is [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
PubChem CID94874119
Molecular FormulaC14H15Cl2F3N2O3
Molecular Weight387.19 g/mol
Exact Mass386.04
IUPAC Name[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
SMILESCn1c(C(=O)OCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc(Cl)c1Cl
InChIInChI=1S/C14H15Cl2F3N2O3/c1-20-10(5-9(15)12(20)16)13(23)24-7-11(22)21-4-2-3-8(6-21)14(17,18)19/h5,8H,2-4,6-7H2,1H3/t8-/m0/s1
InChIKeyQQYJSHAOHJXXDJ-QMMMGPOBSA-N
XLogP3.29
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 97009572
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(S)-methylsulfinyl]methyl]benzoate
CID 97064696
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate
CID 97064697
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 71887718
2-[(5-methyl-2-pyridinyl)oxy]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95971278
(2,4-dichlorophenyl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 7064237
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 23762160
methyl 3-amino-5-[3-(trifluoromethyl)piperidine-1-carbonyl]benzoate
CID 171662797
(4-amino-5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 119682788
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 78925286
2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 91644101

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate (CID 94874119) is [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate is Cn1c(C(=O)OCC(=O)N2CCC[C@H](C(F)(F)F)C2)cc(Cl)c1Cl.
What is the InChIKey of [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate?
The InChIKey is QQYJSHAOHJXXDJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15Cl2F3N2O3/c1-20-10(5-9(15)12(20)16)13(23)24-7-11(22)21-4-2-3-8(6-21)14(17,18)19/h5,8H,2-4,6-7H2,1H3/t8-/m0/s1.
What are the key properties of [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate?
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate has a molecular weight of 387.19 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 94874119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).