[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate

C32H37F3N6O4 — CID 151346584

IUPAC[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)O[C@H](c3ccccc3)C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C32H37F3N6O4/c1-3-23-20-40(31(43)45-28(32(33,34)35)21-9-6-5-7-10-21)17-18-41(23)26-13-12-25(24-11-8-15-37-30(24)44-4-2)39-27(26)29(42)38-22-14-16-36-19-22/h5-13,15,22-23,28,36H,3-4,14,16-20H2,1-2H3,(H,38,42)/t22-,23-,28-/m1/s1
InChIKeyOLPFFVHSWKPPNY-MVOZIGHISA-N
MW626.68 g/mol
LogP4.97
Rot. Bonds9

About [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate

[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate (PubChem CID 151346584) has the molecular formula C32H37F3N6O4 and a molecular weight of 626.68 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
PubChem CID151346584
Molecular FormulaC32H37F3N6O4
Molecular Weight626.68 g/mol
Exact Mass626.28
IUPAC Name[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)O[C@H](c3ccccc3)C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1
InChIInChI=1S/C32H37F3N6O4/c1-3-23-20-40(31(43)45-28(32(33,34)35)21-9-6-5-7-10-21)17-18-41(23)26-13-12-25(24-11-8-15-37-30(24)44-4-2)39-27(26)29(42)38-22-14-16-36-19-22/h5-13,15,22-23,28,36H,3-4,14,16-20H2,1-2H3,(H,38,42)/t22-,23-,28-/m1/s1
InChIKeyOLPFFVHSWKPPNY-MVOZIGHISA-N
XLogP4.97
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate with MolForge

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Related Compounds

6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361207
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[7-(trifluoromethyl)-2,3-dihydro-1H-indole-3-carbonyl]piperazin-1-yl]-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 166680362
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(3R)-1-methylpyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361242
(1-phenylcyclobutyl) (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 151302137
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)bicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-N-(1-methylazetidin-3-yl)pyridine-2-carboxamide
CID 146361406
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]-N-(1-methylpyrrolidin-3-yl)pyridine-2-carboxamide
CID 160588499
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methoxy-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]pyridine-2-carboxamide
CID 146361219
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[4-(trifluoromethyl)cyclohexanecarbonyl]piperazin-1-yl]-N-[(1-methylazetidin-3-yl)methyl]pyridine-2-carboxamide
CID 146361251
N-(azetidin-3-ylmethyl)-3-[(2R)-4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
CID 146361287
6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[6-methyl-2-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146361240
tert-butyl (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[2-(methylamino)ethoxy]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate
CID 156736196
3-[4-[4-chloro-2-(trifluoromethyl)benzoyl]-2-ethylpiperazin-1-yl]-6-(2-ethoxy-3-pyridinyl)-N-[2-(methylamino)ethyl]pyridine-2-carboxamide
CID 146382905

Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate (CID 151346584) is [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate is CCOc1ncccc1-c1ccc(N2CCN(C(=O)O[C@H](c3ccccc3)C(F)(F)F)C[C@H]2CC)c(C(=O)N[C@@H]2CCNC2)n1.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
The InChIKey is OLPFFVHSWKPPNY-MVOZIGHISA-N. The full InChI is InChI=1S/C32H37F3N6O4/c1-3-23-20-40(31(43)45-28(32(33,34)35)21-9-6-5-7-10-21)17-18-41(23)26-13-12-25(24-11-8-15-37-30(24)44-4-2)39-27(26)29(42)38-22-14-16-36-19-22/h5-13,15,22-23,28,36H,3-4,14,16-20H2,1-2H3,(H,38,42)/t22-,23-,28-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate?
[(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate has a molecular weight of 626.68 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-phenylethyl] (3R)-4-[6-(2-ethoxy-3-pyridinyl)-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-3-pyridinyl]-3-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 151346584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).