2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

C19H18F4N6O3 — CID 90343663

IUPAC2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CCN(C(=O)OCC(F)(F)F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H18F4N6O3/c20-12-1-3-13(4-2-12)26-17-14(16(25)30)8-29(27-17)15-9-28(6-5-11(15)7-24)18(31)32-10-19(21,22)23/h1-4,8,11,15H,5-6,9-10H2,(H2,25,30)(H,26,27)/t11-,15+/m0/s1
InChIKeyFNVSUZSXPLLSPS-XHDPSFHLSA-N
MW454.38 g/mol
LogP2.95
Rot. Bonds5

About 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate

2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (PubChem CID 90343663) has the molecular formula C19H18F4N6O3 and a molecular weight of 454.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
PubChem CID90343663
Molecular FormulaC19H18F4N6O3
Molecular Weight454.38 g/mol
Exact Mass454.14
IUPAC Name2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
SMILESN#C[C@@H]1CCN(C(=O)OCC(F)(F)F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C19H18F4N6O3/c20-12-1-3-13(4-2-12)26-17-14(16(25)30)8-29(27-17)15-9-28(6-5-11(15)7-24)18(31)32-10-19(21,22)23/h1-4,8,11,15H,5-6,9-10H2,(H2,25,30)(H,26,27)/t11-,15+/m0/s1
InChIKeyFNVSUZSXPLLSPS-XHDPSFHLSA-N
XLogP2.95
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343418
2-methylpropyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343781
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-methylpiperidine-1-carboxylate
CID 129199273
1,3-difluoropropan-2-yl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343660
2,2,2-trifluoroethyl (3S,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethenylpiperidine-1-carboxylate
CID 129199272
1-cyclopropylethyl (3R,4S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90343347
2-morpholin-4-ylethyl (4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate
CID 90348928
2-fluoroethyl (3S,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 134154869
tert-butyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90343486
2-methoxyethyl (3S)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-ethynylpiperidine-1-carboxylate
CID 129199296
2-(dimethylamino)ethyl 4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123676488
3-methoxypropyl (3R,4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanopiperidine-1-carboxylate
CID 90348908

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate (CID 90343663) is 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is N#C[C@@H]1CCN(C(=O)OCC(F)(F)F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
The InChIKey is FNVSUZSXPLLSPS-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H18F4N6O3/c20-12-1-3-13(4-2-12)26-17-14(16(25)30)8-29(27-17)15-9-28(6-5-11(15)7-24)18(31)32-10-19(21,22)23/h1-4,8,11,15H,5-6,9-10H2,(H2,25,30)(H,26,27)/t11-,15+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate?
2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3S,4R)-3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyanopiperidine-1-carboxylate is sourced from PubChem (CID 90343663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).