2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate

C23H30BrF3N6O3 — CID 163211272

IUPAC2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1
InChIInChI=1S/C23H30BrF3N6O3/c1-22(2,36-19(34)23(25,26)27)18-12-33(17(13-35-18)11-14-3-5-15(24)6-4-14)16-7-9-32(10-8-16)21-29-20(28)30-31-21/h3-6,16-18H,7-13H2,1-2H3,(H3,28,29,30,31)/t17-,18+/m0/s1
InChIKeyMDZBNTHEAUKYLK-ZWKOTPCHSA-N
MW575.43 g/mol
LogP3.31
Rot. Bonds6

About 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate

2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 163211272) has the molecular formula C23H30BrF3N6O3 and a molecular weight of 575.43 g/mol. Its IUPAC name is 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID163211272
Molecular FormulaC23H30BrF3N6O3
Molecular Weight575.43 g/mol
Exact Mass574.15
IUPAC Name2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCC(C)(OC(=O)C(F)(F)F)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1
InChIInChI=1S/C23H30BrF3N6O3/c1-22(2,36-19(34)23(25,26)27)18-12-33(17(13-35-18)11-14-3-5-15(24)6-4-14)16-7-9-32(10-8-16)21-29-20(28)30-31-21/h3-6,16-18H,7-13H2,1-2H3,(H3,28,29,30,31)/t17-,18+/m0/s1
InChIKeyMDZBNTHEAUKYLK-ZWKOTPCHSA-N
XLogP3.31
TPSA109.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate (CID 163211272) is 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate is CC(C)(OC(=O)C(F)(F)F)[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Br)cc2)CO1.
What is the InChIKey of 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is MDZBNTHEAUKYLK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30BrF3N6O3/c1-22(2,36-19(34)23(25,26)27)18-12-33(17(13-35-18)11-14-3-5-15(24)6-4-14)16-7-9-32(10-8-16)21-29-20(28)30-31-21/h3-6,16-18H,7-13H2,1-2H3,(H3,28,29,30,31)/t17-,18+/m0/s1.
What are the key properties of 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate?
2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 575.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 163211272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).