tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate

C27H30F2N4O5 — CID 140682431

IUPACtert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H30F2N4O5/c1-27(2,3)38-26(35)33-12-11-32(15-19(33)16-36-4)25(34)22-8-5-17-13-20(7-9-21(17)31-22)37-23-10-6-18(14-30-23)24(28)29/h5-10,13-14,19,24H,11-12,15-16H2,1-4H3/t19-/m0/s1
InChIKeyWVMUXXAPVTZLJY-IBGZPJMESA-N
MW528.56 g/mol
LogP5.07
Rot. Bonds6

About tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 140682431) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate
PubChem CID140682431
Molecular FormulaC27H30F2N4O5
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Nametert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H30F2N4O5/c1-27(2,3)38-26(35)33-12-11-32(15-19(33)16-36-4)25(34)22-8-5-17-13-20(7-9-21(17)31-22)37-23-10-6-18(14-30-23)24(28)29/h5-10,13-14,19,24H,11-12,15-16H2,1-4H3/t19-/m0/s1
InChIKeyWVMUXXAPVTZLJY-IBGZPJMESA-N
XLogP5.07
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate (CID 140682431) is tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@@H]1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is WVMUXXAPVTZLJY-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-27(2,3)38-26(35)33-12-11-32(15-19(33)16-36-4)25(34)22-8-5-17-13-20(7-9-21(17)31-22)37-23-10-6-18(14-30-23)24(28)29/h5-10,13-14,19,24H,11-12,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinoline-2-carbonyl]-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140682431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).