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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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).