5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

C21H29ClF3N7O3 — CID 154826155

IUPAC5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncc(Cl)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C21H29ClF3N7O3/c22-14-10-26-20(27-11-14)31-7-5-30(6-8-31)17(33)3-9-35-13-15-2-1-4-32(15)16-12-28-29-19(34)18(16)21(23,24)25/h10-11,15-16,18,28H,1-9,12-13H2,(H,29,34)/t15-,16?,18?/m0/s1
InChIKeyKVRIBMJDKOGBKR-HJOIGYKYSA-N
MW519.96 g/mol
LogP0.83
Rot. Bonds7

About 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one

5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826155) has the molecular formula C21H29ClF3N7O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826155
Molecular FormulaC21H29ClF3N7O3
Molecular Weight519.96 g/mol
Exact Mass519.20
IUPAC Name5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncc(Cl)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C21H29ClF3N7O3/c22-14-10-26-20(27-11-14)31-7-5-30(6-8-31)17(33)3-9-35-13-15-2-1-4-32(15)16-12-28-29-19(34)18(16)21(23,24)25/h10-11,15-16,18,28H,1-9,12-13H2,(H,29,34)/t15-,16?,18?/m0/s1
InChIKeyKVRIBMJDKOGBKR-HJOIGYKYSA-N
XLogP0.83
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

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Related Compounds

US10550105, Example 147A
CID 154825826
US10550105, Example 149A
CID 154825827
US10550105, Example 456
CID 154826129
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 503
CID 154826176
US10550105, Example 505
CID 154826178
US10550105, Example 508
CID 154826180
US10550105, Example 533
CID 154826213
US10550105, Example 543A
CID 154826228
US10550105, Example 543B
CID 154826229
US10550105, Example 543C
CID 154826230

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154826155) is 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2CCC[C@H]2COCCC(=O)N2CCN(c3ncc(Cl)cn3)CC2)C1C(F)(F)F.
What is the InChIKey of 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is KVRIBMJDKOGBKR-HJOIGYKYSA-N. The full InChI is InChI=1S/C21H29ClF3N7O3/c22-14-10-26-20(27-11-14)31-7-5-30(6-8-31)17(33)3-9-35-13-15-2-1-4-32(15)16-12-28-29-19(34)18(16)21(23,24)25/h10-11,15-16,18,28H,1-9,12-13H2,(H,29,34)/t15-,16?,18?/m0/s1.
What are the key properties of 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 519.96 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]methyl]pyrrolidin-1-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).