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

C18H17F5N4O2 — CID 130313618

IUPACbenzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)C1CNc1cnc(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)
InChIKeyDDOXGKNVQDMIIZ-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.95
Rot. Bonds5

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

benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 130313618) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID130313618
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Namebenzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(F)C1CNc1cnc(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)
InChIKeyDDOXGKNVQDMIIZ-UHFFFAOYSA-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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Related Compounds

benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
CID 118891987
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl 4-acetamido-4-methyl-2-(trifluoromethyl)piperidine-1-carboxylate
CID 178143328
4-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidin-1-yl]-3-fluoro-2-(triazol-2-yl)benzaldehyde
CID 118865492
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134864947
2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
CID 174004247

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 130313618) is benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(F)C1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DDOXGKNVQDMIIZ-UHFFFAOYSA-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).
What are the key properties of benzyl 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?
benzyl 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 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130313618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).