benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C18H17F5N4O2 — CID 118892044

IUPACbenzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C18H17F5N4O2/c19-17(20)6-7-27(16(28)29-11-12-4-2-1-3-5-12)14(17)9-26-15-10-24-13(8-25-15)18(21,22)23/h1-5,8,10,14H,6-7,9,11H2,(H,25,26)/t14-/m1/s1
InChIKeyDDOXGKNVQDMIIZ-CQSZACIVSA-N
MW416.35 g/mol
LogP3.95
Rot. Bonds5

About benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 118892044) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID118892044
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Namebenzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C18H17F5N4O2/c19-17(20)6-7-27(16(28)29-11-12-4-2-1-3-5-12)14(17)9-26-15-10-24-13(8-25-15)18(21,22)23/h1-5,8,10,14H,6-7,9,11H2,(H,25,26)/t14-/m1/s1
InChIKeyDDOXGKNVQDMIIZ-CQSZACIVSA-N
XLogP3.95
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 118892044) is benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(F)[C@H]1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DDOXGKNVQDMIIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c19-17(20)6-7-27(16(28)29-11-12-4-2-1-3-5-12)14(17)9-26-15-10-24-13(8-25-15)18(21,22)23/h1-5,8,10,14H,6-7,9,11H2,(H,25,26)/t14-/m1/s1.
What are the key properties of benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 416.35 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118892044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).