3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C38H47ClF3N7O3 — CID 175725735

IUPAC3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(C5CCNCC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H46ClN7O.C2HF3O2/c1-36(2,30-21-28(24-38)22-31(37)23-30)29-3-5-34(6-4-29)45-26-32-7-14-40-35(41-32)44-19-17-42(18-20-44)25-27-10-15-43(16-11-27)33-8-12-39-13-9-33;3-2(4,5)1(6)7/h3-7,14,21-23,27,33,39H,8-13,15-20,25-26H2,1-2H3;(H,6,7)
InChIKeyWGNZWGIIAVYPEG-UHFFFAOYSA-N
MW742.29 g/mol
LogP6.13
Rot. Bonds9

About 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725735) has the molecular formula C38H47ClF3N7O3 and a molecular weight of 742.29 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID175725735
Molecular FormulaC38H47ClF3N7O3
Molecular Weight742.29 g/mol
Exact Mass741.34
IUPAC Name3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(C5CCNCC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H46ClN7O.C2HF3O2/c1-36(2,30-21-28(24-38)22-31(37)23-30)29-3-5-34(6-4-29)45-26-32-7-14-40-35(41-32)44-19-17-42(18-20-44)25-27-10-15-43(16-11-27)33-8-12-39-13-9-33;3-2(4,5)1(6)7/h3-7,14,21-23,27,33,39H,8-13,15-20,25-26H2,1-2H3;(H,6,7)
InChIKeyWGNZWGIIAVYPEG-UHFFFAOYSA-N
XLogP6.13
TPSA117.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.29
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725735) is 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(C5CCNCC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WGNZWGIIAVYPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46ClN7O.C2HF3O2/c1-36(2,30-21-28(24-38)22-31(37)23-30)29-3-5-34(6-4-29)45-26-32-7-14-40-35(41-32)44-19-17-42(18-20-44)25-27-10-15-43(16-11-27)33-8-12-39-13-9-33;3-2(4,5)1(6)7/h3-7,14,21-23,27,33,39H,8-13,15-20,25-26H2,1-2H3;(H,6,7).
What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?
3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 742.29 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).