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

C22H19F3N4O — CID 658534

IUPAC1-(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]c2ccccc23)CC1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)15-5-3-4-14(12-15)21(30)8-10-29(11-9-21)20-19-18(26-13-27-20)16-6-1-2-7-17(16)28-19/h1-7,12-13,28,30H,8-11H2
InChIKeyULNXEQXNMZKEJR-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.62
Rot. Bonds2

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

1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 658534) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID658534
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name1-(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]c2ccccc23)CC1
InChIInChI=1S/C22H19F3N4O/c23-22(24,25)15-5-3-4-14(12-15)21(30)8-10-29(11-9-21)20-19-18(26-13-27-20)16-6-1-2-7-17(16)28-19/h1-7,12-13,28,30H,8-11H2
InChIKeyULNXEQXNMZKEJR-UHFFFAOYSA-N
XLogP4.62
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 658534) is 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-(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]c2ccccc23)CC1.
What is the InChIKey of 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is ULNXEQXNMZKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c23-22(24,25)15-5-3-4-14(12-15)21(30)8-10-29(11-9-21)20-19-18(26-13-27-20)16-6-1-2-7-17(16)28-19/h1-7,12-13,28,30H,8-11H2.
What are the key properties of 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol?
1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 412.42 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5H-pyrimido[5,4-b]indol-4-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 658534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).