4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile

C23H22F2N4O — CID 168866224

IUPAC4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile
SMILESCC1N=CC=CN1c1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H22F2N4O/c1-16-27-9-2-10-29(16)22-13-17(15-26)3-5-21(22)28-11-7-19(8-12-28)30-23-6-4-18(24)14-20(23)25/h2-6,9-10,13-14,16,19H,7-8,11-12H2,1H3
InChIKeyRRNCUMODQBDYFA-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.63
Rot. Bonds4

About 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile

4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile (PubChem CID 168866224) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile
PubChem CID168866224
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile
SMILESCC1N=CC=CN1c1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIInChI=1S/C23H22F2N4O/c1-16-27-9-2-10-29(16)22-13-17(15-26)3-5-21(22)28-11-7-19(8-12-28)30-23-6-4-18(24)14-20(23)25/h2-6,9-10,13-14,16,19H,7-8,11-12H2,1H3
InChIKeyRRNCUMODQBDYFA-UHFFFAOYSA-N
XLogP4.63
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile?
The IUPAC name of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile (CID 168866224) is 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile.
What is the SMILES notation for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile?
The canonical SMILES for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile is CC1N=CC=CN1c1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile?
The InChIKey is RRNCUMODQBDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c1-16-27-9-2-10-29(16)22-13-17(15-26)3-5-21(22)28-11-7-19(8-12-28)30-23-6-4-18(24)14-20(23)25/h2-6,9-10,13-14,16,19H,7-8,11-12H2,1H3.
What are the key properties of 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile?
4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2-methyl-2H-pyrimidin-1-yl)benzonitrile is sourced from PubChem (CID 168866224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).