(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid

C23H24F3N5O3 — CID 154885497

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCc2c1[nH]c1ccccc21)N1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c27-20(25-11-13-26(14-12-25)21-22-9-4-10-23-21)17-7-3-6-16-15-5-1-2-8-18(15)24-19(16)17;3-2(4,5)1(6)7/h1-2,4-5,8-10,17,24H,3,6-7,11-14H2;(H,6,7)
InChIKeyXFLKZMSFLBPFEX-UHFFFAOYSA-N
MW475.47 g/mol
LogP3.36
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid

(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 154885497) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID154885497
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCc2c1[nH]c1ccccc21)N1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N5O.C2HF3O2/c27-20(25-11-13-26(14-12-25)21-22-9-4-10-23-21)17-7-3-6-16-15-5-1-2-8-18(15)24-19(16)17;3-2(4,5)1(6)7/h1-2,4-5,8-10,17,24H,3,6-7,11-14H2;(H,6,7)
InChIKeyXFLKZMSFLBPFEX-UHFFFAOYSA-N
XLogP3.36
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70761206
(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
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CID 26278807
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
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CID 154569334
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CID 126426514
(2-methyl-1H-indol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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8-methoxy-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 154888859
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 154885497) is (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCc2c1[nH]c1ccccc21)N1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XFLKZMSFLBPFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.C2HF3O2/c27-20(25-11-13-26(14-12-25)21-22-9-4-10-23-21)17-7-3-6-16-15-5-1-2-8-18(15)24-19(16)17;3-2(4,5)1(6)7/h1-2,4-5,8-10,17,24H,3,6-7,11-14H2;(H,6,7).
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid?
(4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).