3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride

C28H26ClF2N5O — CID 19915778

IUPAC3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride
SMILESCc1[nH]c2c(C#N)ncn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C28H25F2N5O.ClH/c1-18-24(28(36)35-17-32-25(16-31)27(35)33-18)12-15-34-13-10-21(11-14-34)26(19-2-6-22(29)7-3-19)20-4-8-23(30)9-5-20;/h2-9,17,33H,10-15H2,1H3;1H
InChIKeyCLOJSIJDFMMHMW-UHFFFAOYSA-N
MW522.00 g/mol
LogP5.04
Rot. Bonds5

About 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride

3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride (PubChem CID 19915778) has the molecular formula C28H26ClF2N5O and a molecular weight of 522.00 g/mol. Its IUPAC name is 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride
PubChem CID19915778
Molecular FormulaC28H26ClF2N5O
Molecular Weight522.00 g/mol
Exact Mass521.18
IUPAC Name3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride
SMILESCc1[nH]c2c(C#N)ncn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C28H25F2N5O.ClH/c1-18-24(28(36)35-17-32-25(16-31)27(35)33-18)12-15-34-13-10-21(11-14-34)26(19-2-6-22(29)7-3-19)20-4-8-23(30)9-5-20;/h2-9,17,33H,10-15H2,1H3;1H
InChIKeyCLOJSIJDFMMHMW-UHFFFAOYSA-N
XLogP5.04
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride?
The IUPAC name of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride (CID 19915778) is 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride.
What is the SMILES notation for 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride?
The canonical SMILES for 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride is Cc1[nH]c2c(C#N)ncn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride?
The InChIKey is CLOJSIJDFMMHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O.ClH/c1-18-24(28(36)35-17-32-25(16-31)27(35)33-18)12-15-34-13-10-21(11-14-34)26(19-2-6-22(29)7-3-19)20-4-8-23(30)9-5-20;/h2-9,17,33H,10-15H2,1H3;1H.
What are the key properties of 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride?
3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride has a molecular weight of 522.00 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-methyl-4-oxo-1H-imidazo[1,5-a]pyrimidine-8-carbonitrile;hydrochloride is sourced from PubChem (CID 19915778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).