3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid

C40H49ClF3N7O3 — CID 175725748

IUPAC3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(C5CC6(CCNCC6)C5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H48ClN7O.C2HF3O2/c1-37(2,30-21-28(26-40)22-31(39)23-30)29-3-5-35(6-4-29)47-27-32-7-12-42-36(43-32)46-19-17-45(18-20-46)33-8-15-44(16-9-33)34-24-38(25-34)10-13-41-14-11-38;3-2(4,5)1(6)7/h3-7,12,21-23,33-34,41H,8-11,13-20,24-25,27H2,1-2H3;(H,6,7)
InChIKeyKERCSXOSONQZAB-UHFFFAOYSA-N
MW768.33 g/mol
LogP6.66
Rot. Bonds8

About 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid

3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725748) has the molecular formula C40H49ClF3N7O3 and a molecular weight of 768.33 g/mol. Its IUPAC name is 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175725748
Molecular FormulaC40H49ClF3N7O3
Molecular Weight768.33 g/mol
Exact Mass767.35
IUPAC Name3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(C5CC6(CCNCC6)C5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H48ClN7O.C2HF3O2/c1-37(2,30-21-28(26-40)22-31(39)23-30)29-3-5-35(6-4-29)47-27-32-7-12-42-36(43-32)46-19-17-45(18-20-46)33-8-15-44(16-9-33)34-24-38(25-34)10-13-41-14-11-38;3-2(4,5)1(6)7/h3-7,12,21-23,33-34,41H,8-11,13-20,24-25,27H2,1-2H3;(H,6,7)
InChIKeyKERCSXOSONQZAB-UHFFFAOYSA-N
XLogP6.66
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.33
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid (CID 175725748) is 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(C5CC6(CCNCC6)C5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KERCSXOSONQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN7O.C2HF3O2/c1-37(2,30-21-28(26-40)22-31(39)23-30)29-3-5-35(6-4-29)47-27-32-7-12-42-36(43-32)46-19-17-45(18-20-46)33-8-15-44(16-9-33)34-24-38(25-34)10-13-41-14-11-38;3-2(4,5)1(6)7/h3-7,12,21-23,33-34,41H,8-11,13-20,24-25,27H2,1-2H3;(H,6,7).
What are the key properties of 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid?
3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 768.33 g/mol, XLogP of 6.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-[4-[1-(7-azaspiro[3.5]nonan-2-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).