methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate

C18H19F2N3O2 — CID 170632746

IUPACmethyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(c3cnc(C(F)F)cn3)CCN2)cc1
InChIInChI=1S/C18H19F2N3O2/c1-25-18(24)12-4-2-11(3-5-12)14-8-13(6-7-21-14)15-9-23-16(10-22-15)17(19)20/h2-5,9-10,13-14,17,21H,6-8H2,1H3/t13?,14-/m0/s1
InChIKeyFNCXOIWOENQQSN-KZUDCZAMSA-N
MW347.37 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate

methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate (PubChem CID 170632746) has the molecular formula C18H19F2N3O2 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
PubChem CID170632746
Molecular FormulaC18H19F2N3O2
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(c3cnc(C(F)F)cn3)CCN2)cc1
InChIInChI=1S/C18H19F2N3O2/c1-25-18(24)12-4-2-11(3-5-12)14-8-13(6-7-21-14)15-9-23-16(10-22-15)17(19)20/h2-5,9-10,13-14,17,21H,6-8H2,1H3/t13?,14-/m0/s1
InChIKeyFNCXOIWOENQQSN-KZUDCZAMSA-N
XLogP3.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
CID 170632848
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
methyl 6-[(2R)-azetidin-2-yl]pyridine-3-carboxylate
CID 55296832
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]-2,5-dihydropyridin-2-yl]benzoate
CID 175978573
2-(difluoromethyl)-5-piperidin-4-ylpyrazine
CID 84679627
methyl 6-piperidin-2-ylpyridine-3-carboxylate
CID 115032044
4-[4-(2-methyl-1,3-thiazol-4-yl)piperidin-2-yl]benzoic acid
CID 175978484
methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate
CID 175829180

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate (CID 170632746) is methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(c3cnc(C(F)F)cn3)CCN2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate?
The InChIKey is FNCXOIWOENQQSN-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H19F2N3O2/c1-25-18(24)12-4-2-11(3-5-12)14-8-13(6-7-21-14)15-9-23-16(10-22-15)17(19)20/h2-5,9-10,13-14,17,21H,6-8H2,1H3/t13?,14-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate?
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate is sourced from PubChem (CID 170632746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).