2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

C40H49ClF3N7O5 — CID 175725714

IUPAC2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(CC5CCN(CC(=O)O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H48ClN7O3.C2HF3O2/c1-38(2,31-21-29(24-40)22-32(39)23-31)30-3-5-35(6-4-30)49-27-33-7-12-41-37(42-33)46-19-17-45(18-20-46)34-10-15-43(16-11-34)25-28-8-13-44(14-9-28)26-36(47)48;3-2(4,5)1(6)7/h3-7,12,21-23,28,34H,8-11,13-20,25-27H2,1-2H3,(H,47,48);(H,6,7)
InChIKeyGXPAMAULNIPQPX-UHFFFAOYSA-N
MW800.32 g/mol
LogP5.92
Rot. Bonds11

About 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 175725714) has the molecular formula C40H49ClF3N7O5 and a molecular weight of 800.32 g/mol. Its IUPAC name is 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID175725714
Molecular FormulaC40H49ClF3N7O5
Molecular Weight800.32 g/mol
Exact Mass799.34
IUPAC Name2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(CC5CCN(CC(=O)O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H48ClN7O3.C2HF3O2/c1-38(2,31-21-29(24-40)22-32(39)23-31)30-3-5-35(6-4-30)49-27-33-7-12-41-37(42-33)46-19-17-45(18-20-46)34-10-15-43(16-11-34)25-28-8-13-44(14-9-28)26-36(47)48;3-2(4,5)1(6)7/h3-7,12,21-23,28,34H,8-11,13-20,25-27H2,1-2H3,(H,47,48);(H,6,7)
InChIKeyGXPAMAULNIPQPX-UHFFFAOYSA-N
XLogP5.92
TPSA146.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.32
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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CID 175725699
CID 175725699
CID 175725719
CID 175725719
CID 175725728
CID 175725728
CID 175725731
CID 175725731
CID 175725735
CID 175725735
CID 175725739
CID 175725739
CID 175725748
CID 175725748
CID 175725752
CID 175725752
CID 175725762
CID 175725762

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 175725714) is 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is CC(C)(c1ccc(OCc2ccnc(N3CCN(C4CCN(CC5CCN(CC(=O)O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GXPAMAULNIPQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN7O3.C2HF3O2/c1-38(2,31-21-29(24-40)22-32(39)23-31)30-3-5-35(6-4-30)49-27-33-7-12-41-37(42-33)46-19-17-45(18-20-46)34-10-15-43(16-11-34)25-28-8-13-44(14-9-28)26-36(47)48;3-2(4,5)1(6)7/h3-7,12,21-23,28,34H,8-11,13-20,25-27H2,1-2H3,(H,47,48);(H,6,7).
What are the key properties of 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 800.32 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).