[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

C15H20F3N3O3 — CID 71971776

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O3/c1-20-7-11(13(19)22)6-12(20)14(23)24-8-10-2-4-21(5-3-10)9-15(16,17)18/h6-7,10H,2-5,8-9H2,1H3,(H2,19,22)
InChIKeyCBFLUSWDTXIAQP-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.56
Rot. Bonds5

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 71971776) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID71971776
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O3/c1-20-7-11(13(19)22)6-12(20)14(23)24-8-10-2-4-21(5-3-10)9-15(16,17)18/h6-7,10H,2-5,8-9H2,1H3,(H2,19,22)
InChIKeyCBFLUSWDTXIAQP-UHFFFAOYSA-N
XLogP1.56
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
4-[[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]methyl]benzamide
CID 119107058
cyclopentylmethyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 66322738
[(1S)-1-cyclopropyl-2-methoxy-2-oxoethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 97254436
(4-prop-1-en-2-ylcyclohexen-1-yl)methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 102559492
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 99592075
[(1R)-2,2,2-trifluoro-1-(2-methylphenyl)ethyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 97055873
[1-(2,2,2-trifluoroethyl)piperidin-4-yl] 1-methylbenzimidazole-5-carboxylate
CID 75498075
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
2-N-[2-(aminomethyl)cyclohexyl]-1-methylpyrrole-2,4-dicarboxamide
CID 119612147
(2S)-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]propanoic acid
CID 165389159
4-phenylbut-3-ynyl 4-carbamoyl-1-methylpyrrole-2-carboxylate
CID 71971773

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 71971776) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is Cn1cc(C(N)=O)cc1C(=O)OCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is CBFLUSWDTXIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-20-7-11(13(19)22)6-12(20)14(23)24-8-10-2-4-21(5-3-10)9-15(16,17)18/h6-7,10H,2-5,8-9H2,1H3,(H2,19,22).
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71971776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).