4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid

C37H34BF15N6O3 — CID 159497024

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid
SMILESCB(O)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2ccnc(C3CCNCC3)n2)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18BF6N3O.C17H15F6N3.C2HF3O2/c1-19(29)28-6-3-11(4-7-28)16-26-5-2-15(27-16)12-8-13(17(20,21)22)10-14(9-12)18(23,24)25;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)14-3-6-25-15(26-14)10-1-4-24-5-2-10;3-2(4,5)1(6)7/h2,5,8-11,29H,3-4,6-7H2,1H3;3,6-10,24H,1-2,4-5H2;(H,6,7)
InChIKeyVVZLWFOPBDHMHW-UHFFFAOYSA-N
MW906.50 g/mol
LogP9.75
Rot. Bonds5

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid

4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid (PubChem CID 159497024) has the molecular formula C37H34BF15N6O3 and a molecular weight of 906.50 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid
PubChem CID159497024
Molecular FormulaC37H34BF15N6O3
Molecular Weight906.50 g/mol
Exact Mass906.25
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid
SMILESCB(O)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2ccnc(C3CCNCC3)n2)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18BF6N3O.C17H15F6N3.C2HF3O2/c1-19(29)28-6-3-11(4-7-28)16-26-5-2-15(27-16)12-8-13(17(20,21)22)10-14(9-12)18(23,24)25;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)14-3-6-25-15(26-14)10-1-4-24-5-2-10;3-2(4,5)1(6)7/h2,5,8-11,29H,3-4,6-7H2,1H3;3,6-10,24H,1-2,4-5H2;(H,6,7)
InChIKeyVVZLWFOPBDHMHW-UHFFFAOYSA-N
XLogP9.75
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.50
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-benzyl-5-[3-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44526761
2-N-(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)-4-N-pyridin-2-yl-5-(trifluoromethyl)pyridine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 117075579
5,6-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 71604299
N-(4-fluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078479
N-(2,4-difluorophenyl)-8-(6-methyl-3-pyridinyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078481
N-(3,5-dimethylphenyl)-4-(6-piperazin-1-ylpyridin-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 18545619
4-(4-Fluoro-3-methylphenyl)-2-piperazin-1-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidine
CID 57761050
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine
CID 58199545
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]-4-fluorophenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199564
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199676
N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine
CID 58199904
N'-[5-(4-fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]-1-phenylpropane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,3-diamine
CID 67602295

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid (CID 159497024) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid is CB(O)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.FC(F)(F)c1cc(-c2ccnc(C3CCNCC3)n2)cc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VVZLWFOPBDHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF6N3O.C17H15F6N3.C2HF3O2/c1-19(29)28-6-3-11(4-7-28)16-26-5-2-15(27-16)12-8-13(17(20,21)22)10-14(9-12)18(23,24)25;18-16(19,20)12-7-11(8-13(9-12)17(21,22)23)14-3-6-25-15(26-14)10-1-4-24-5-2-10;3-2(4,5)1(6)7/h2,5,8-11,29H,3-4,6-7H2,1H3;3,6-10,24H,1-2,4-5H2;(H,6,7).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid?
4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid has a molecular weight of 906.50 g/mol, XLogP of 9.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-piperidin-4-ylpyrimidine;[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-methylborinic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159497024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).