1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C22H18F4N4O — CID 664724

IUPAC1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C22H18F4N4O/c23-15-4-5-17-16(11-15)18-19(29-17)20(28-12-27-18)30-8-6-21(31,7-9-30)13-2-1-3-14(10-13)22(24,25)26/h1-5,10-12,29,31H,6-9H2
InChIKeyKLOFWVXDZNQGSU-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.76
Rot. Bonds2

About 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 664724) has the molecular formula C22H18F4N4O and a molecular weight of 430.41 g/mol. Its IUPAC name is 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID664724
Molecular FormulaC22H18F4N4O
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Name1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESOC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
InChIInChI=1S/C22H18F4N4O/c23-15-4-5-17-16(11-15)18-19(29-17)20(28-12-27-18)30-8-6-21(31,7-9-30)13-2-1-3-14(10-13)22(24,25)26/h1-5,10-12,29,31H,6-9H2
InChIKeyKLOFWVXDZNQGSU-UHFFFAOYSA-N
XLogP4.76
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R,S)-1-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)ethanol
CID 11498092
(6-{(3R)-3-Methyl-4-[5-trifluoromethyl-7-(3,4,5-trifluoro-phenyl)-1H-benzoimidazol-2-yl]-piperazin-1-yl}-5-trifluoromethyl-pyridin-3-yl)-methanol
CID 11512668
4-(4-benzhydrylpiperazin-1-yl)-8-fluoro-5H-pyrimido[5,4-b]indole
CID 1923864
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-9-methyl-5H-pyrimido[5,4-b]indole
CID 11200621
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indol-9-ylamine
CID 11246811
4-Pyrimidin-5-yl-2-[4,4,4-trifluoro-3-hydroxy-1,1-dimethyl-3-(1h-pyrrolo[2,3-c]pyridin-2-ylmethyl)butyl]phenol
CID 11282486
S)-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)phenylmethanol
CID 11643221
CID 60026817
CID 60026817
1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 658534
8-fluoro-4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 659453
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-6-yl)methyl]pentan-2-ol
CID 76318225
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)methyl]pentan-2-ol
CID 76332766

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 664724) is 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is OC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1.
What is the InChIKey of 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is KLOFWVXDZNQGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O/c23-15-4-5-17-16(11-15)18-19(29-17)20(28-12-27-18)30-8-6-21(31,7-9-30)13-2-1-3-14(10-13)22(24,25)26/h1-5,10-12,29,31H,6-9H2.
What are the key properties of 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 430.41 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 664724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).