[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C16H23F4N5O4 — CID 167983038

IUPAC[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1n[nH]c(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22FN5O2.C2HF3O2/c1-2-12-16-13(18-17-12)9-20-8-10(15)7-11(20)14(21)19-3-5-22-6-4-19;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3,(H,16,17,18);(H,6,7)/t10-,11+;/m1./s1
InChIKeyHDTRAVXTYXFGSH-DHXVBOOMSA-N
MW425.38 g/mol
LogP0.77
Rot. Bonds4

About [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 167983038) has the molecular formula C16H23F4N5O4 and a molecular weight of 425.38 g/mol. Its IUPAC name is [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID167983038
Molecular FormulaC16H23F4N5O4
Molecular Weight425.38 g/mol
Exact Mass425.17
IUPAC Name[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCc1n[nH]c(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22FN5O2.C2HF3O2/c1-2-12-16-13(18-17-12)9-20-8-10(15)7-11(20)14(21)19-3-5-22-6-4-19;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3,(H,16,17,18);(H,6,7)/t10-,11+;/m1./s1
InChIKeyHDTRAVXTYXFGSH-DHXVBOOMSA-N
XLogP0.77
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 167983038) is [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCc1n[nH]c(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HDTRAVXTYXFGSH-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H22FN5O2.C2HF3O2/c1-2-12-16-13(18-17-12)9-20-8-10(15)7-11(20)14(21)19-3-5-22-6-4-19;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3,(H,16,17,18);(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 425.38 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167983038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).