ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C24H24F3N5O3 — CID 54581027

IUPACethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H24F3N5O3/c1-2-35-22(33)18-12-16(14-28)21(30-20(18)24(25,26)27)31-8-10-32(11-9-31)23(34)29-19-13-17(19)15-6-4-3-5-7-15/h3-7,12,17,19H,2,8-11,13H2,1H3,(H,29,34)/t17-,19+/m0/s1
InChIKeyBFBMMUGOJSXXME-PKOBYXMFSA-N
MW487.48 g/mol
LogP3.54
Rot. Bonds5

About ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 54581027) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID54581027
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Nameethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C24H24F3N5O3/c1-2-35-22(33)18-12-16(14-28)21(30-20(18)24(25,26)27)31-8-10-32(11-9-31)23(34)29-19-13-17(19)15-6-4-3-5-7-15/h3-7,12,17,19H,2,8-11,13H2,1H3,(H,29,34)/t17-,19+/m0/s1
InChIKeyBFBMMUGOJSXXME-PKOBYXMFSA-N
XLogP3.54
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 54581027) is ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N[C@@H]3C[C@H]3c3ccccc3)CC2)nc1C(F)(F)F.
What is the InChIKey of ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BFBMMUGOJSXXME-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-2-35-22(33)18-12-16(14-28)21(30-20(18)24(25,26)27)31-8-10-32(11-9-31)23(34)29-19-13-17(19)15-6-4-3-5-7-15/h3-7,12,17,19H,2,8-11,13H2,1H3,(H,29,34)/t17-,19+/m0/s1.
What are the key properties of ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 487.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[4-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 54581027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).