6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

C18H20ClF3N4O — CID 18511378

IUPAC6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCl.FC(F)(F)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1.O
InChIInChI=1S/C18H17F3N4.ClH.H2O/c19-18(20,21)17-23-14-11-13(12-7-3-1-4-8-12)22-15(14)16(24-17)25-9-5-2-6-10-25;;/h1,3-4,7-8,11,22H,2,5-6,9-10H2;1H;1H2
InChIKeyKRMRQDMHHVJVBS-UHFFFAOYSA-N
MW400.83 g/mol
LogP4.23
Rot. Bonds2

About 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511378) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511378
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCl.FC(F)(F)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1.O
InChIInChI=1S/C18H17F3N4.ClH.H2O/c19-18(20,21)17-23-14-11-13(12-7-3-1-4-8-12)22-15(14)16(24-17)25-9-5-2-6-10-25;;/h1,3-4,7-8,11,22H,2,5-6,9-10H2;1H;1H2
InChIKeyKRMRQDMHHVJVBS-UHFFFAOYSA-N
XLogP4.23
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511378) is 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is Cl.FC(F)(F)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1.O.
What is the InChIKey of 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is KRMRQDMHHVJVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4.ClH.H2O/c19-18(20,21)17-23-14-11-13(12-7-3-1-4-8-12)22-15(14)16(24-17)25-9-5-2-6-10-25;;/h1,3-4,7-8,11,22H,2,5-6,9-10H2;1H;1H2.
What are the key properties of 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 400.83 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).