2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate

C20H23F3N4O3 — CID 86885877

IUPAC2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(N2CCC(NC(=O)C3CCCN3C(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)13-30-19(29)27-9-1-2-17(27)18(28)25-15-7-10-26(11-8-15)16-5-3-14(12-24)4-6-16/h3-6,15,17H,1-2,7-11,13H2,(H,25,28)
InChIKeyIGCSGNQYYWAULP-UHFFFAOYSA-N
MW424.42 g/mol
LogP2.81
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 86885877) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID86885877
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC Name2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESN#Cc1ccc(N2CCC(NC(=O)C3CCCN3C(=O)OCC(F)(F)F)CC2)cc1
InChIInChI=1S/C20H23F3N4O3/c21-20(22,23)13-30-19(29)27-9-1-2-17(27)18(28)25-15-7-10-26(11-8-15)16-5-3-14(12-24)4-6-16/h3-6,15,17H,1-2,7-11,13H2,(H,25,28)
InChIKeyIGCSGNQYYWAULP-UHFFFAOYSA-N
XLogP2.81
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2,2,2-trifluoroethyl (2R)-2-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 95279464
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 95244930
N-[1-(4-cyanophenyl)piperidin-4-yl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide
CID 84594978
2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
CID 95243271
N-[1-(4-cyanophenyl)piperidin-4-yl]-4,4,4-trifluoro-3-phenylbutanamide
CID 86888022
2-hydroxyethyl 2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate
CID 79345365
(2R)-1-(cyclopropanecarbonyl)-N-[1-(4-fluorophenyl)piperidin-4-yl]piperidine-2-carboxamide
CID 125166950
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 86885877) is 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is N#Cc1ccc(N2CCC(NC(=O)C3CCCN3C(=O)OCC(F)(F)F)CC2)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IGCSGNQYYWAULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c21-20(22,23)13-30-19(29)27-9-1-2-17(27)18(28)25-15-7-10-26(11-8-15)16-5-3-14(12-24)4-6-16/h3-6,15,17H,1-2,7-11,13H2,(H,25,28).
What are the key properties of 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 424.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86885877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).